CID 86574965

Weewrkkieelikkseelikkieeqikkqeeskk

Structural Information

Molecular Formula
C202H338N52O60
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC1=CNC2=CC=CC=C21)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC3=CNC4=CC=CC=C43)N
InChI
InChI=1S/C202H338N52O60/c1-17-108(11)161(195(307)237-124(55-30-40-90-206)170(282)222-122(53-28-38-88-204)169(281)228-131(63-75-149(214)257)176(288)230-135(67-79-153(263)264)179(291)235-140(72-84-158(273)274)186(298)248-148(105-256)194(306)254-166(113(16)22-6)198(310)240-127(58-33-43-93-209)174(286)243-143(201(313)314)61-36-46-96-212)251-189(301)132(64-76-150(215)258)229-178(290)134(66-78-152(261)262)231-181(293)141(73-85-159(275)276)241-199(311)163(110(13)19-3)250-188(300)129(60-35-45-95-211)226-172(284)126(57-32-42-92-208)239-197(309)165(112(15)21-5)253-191(303)144(98-106(7)8)244-183(295)137(69-81-155(267)268)233-180(292)136(68-80-154(265)266)236-193(305)147(104-255)247-175(287)123(54-29-39-89-205)224-171(283)125(56-31-41-91-207)238-196(308)164(111(14)20-4)252-192(304)145(99-107(9)10)245-184(296)138(70-82-156(269)270)234-182(294)142(74-86-160(277)278)242-200(312)162(109(12)18-2)249-187(299)128(59-34-44-94-210)225-168(280)121(52-27-37-87-203)223-173(285)130(62-47-97-218-202(216)217)227-190(302)146(101-115-103-220-120-51-26-24-49-117(115)120)246-185(297)139(71-83-157(271)272)232-177(289)133(65-77-151(259)260)221-167(279)118(213)100-114-102-219-119-50-25-23-48-116(114)119/h23-26,48-51,102-103,106-113,118,121-148,161-166,219-220,255-256H,17-22,27-47,52-101,104-105,203-213H2,1-16H3,(H2,214,257)(H2,215,258)(H,221,279)(H,222,282)(H,223,285)(H,224,283)(H,225,280)(H,226,284)(H,227,302)(H,228,281)(H,229,290)(H,230,288)(H,231,293)(H,232,289)(H,233,292)(H,234,294)(H,235,291)(H,236,305)(H,237,307)(H,238,308)(H,239,309)(H,240,310)(H,241,311)(H,242,312)(H,243,286)(H,244,295)(H,245,296)(H,246,297)(H,247,287)(H,248,298)(H,249,299)(H,250,300)(H,251,301)(H,252,304)(H,253,303)(H,254,306)(H,259,260)(H,261,262)(H,263,264)(H,265,266)(H,267,268)(H,269,270)(H,271,272)(H,273,274)(H,275,276)(H,277,278)(H,313,314)(H4,216,217,218)/t108-,109-,110-,111-,112-,113-,118-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,133-,134-,135-,136-,137-,138-,139-,140-,141-,142-,143-,144-,145-,146-,147-,148-,161-,162-,163-,164-,165-,166-/m0/s1
InChIKey
PUBQIGUUROXLCT-UHNWJKPGSA-N
Compound name
(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S,3S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-carbamimidamidopentanoyl]amino]hexanoyl]amino]hexanoyl]amino]-3-methylpentanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]hexanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]hexanoyl]amino]hexanoyl]amino]-3-methylpentanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoyl]amino]hexanoyl]amino]hexanoyl]amino]-5-oxopentanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoyl]amino]hexanoyl]amino]hexanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

4452.4995 Da
Monoisotopic Mass

-33.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 4453.5068 338.5
[M+Na]+ 4475.4887 334.6
[M-H]- 4451.4922 336.9
[M+NH4]+ 4470.5333 335.1
[M+K]+ 4491.4627 333.5
[M+H-H2O]+ 4435.4968 335.8
[M+HCOO]- 4497.4977 333.1
[M+CH3COO]- 4511.5134 331.9
[M+Na-2H]- 4473.4742 333.9
[M]+ 4452.4990 323.5
[M]- 4452.5000 323.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.