CID 86574964

Weewdkkieelikkseelikkieeqikkqeeskk

Structural Information

Molecular Formula
C200H331N49O62
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](CC(=O)O)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/C200H331N49O62/c1-17-106(11)160(194(304)231-122(54-30-40-88-204)169(279)217-119(51-27-37-85-201)168(278)222-128(61-73-147(212)252)174(284)224-132(65-77-151(258)259)177(287)229-137(70-82-156(268)269)184(294)243-146(103-251)193(303)249-165(111(16)22-6)197(307)234-125(57-33-43-91-207)172(282)237-140(200(310)311)60-36-46-94-210)246-187(297)129(62-74-148(213)253)223-176(286)131(64-76-150(256)257)225-179(289)138(71-83-157(270)271)235-198(308)162(108(13)19-3)245-186(296)127(59-35-45-93-209)220-171(281)124(56-32-42-90-206)233-196(306)164(110(15)21-5)248-190(300)141(95-104(7)8)238-181(291)134(67-79-153(262)263)227-178(288)133(66-78-152(260)261)230-192(302)145(102-250)242-173(283)121(53-29-39-87-203)218-170(280)123(55-31-41-89-205)232-195(305)163(109(14)20-4)247-191(301)142(96-105(9)10)239-182(292)135(68-80-154(264)265)228-180(290)139(72-84-158(272)273)236-199(309)161(107(12)18-2)244-185(295)126(58-34-44-92-208)219-167(277)120(52-28-38-86-202)221-189(299)144(99-159(274)275)241-188(298)143(98-113-101-215-118-50-26-24-48-115(113)118)240-183(293)136(69-81-155(266)267)226-175(285)130(63-75-149(254)255)216-166(276)116(211)97-112-100-214-117-49-25-23-47-114(112)117/h23-26,47-50,100-101,104-111,116,119-146,160-165,214-215,250-251H,17-22,27-46,51-99,102-103,201-211H2,1-16H3,(H2,212,252)(H2,213,253)(H,216,276)(H,217,279)(H,218,280)(H,219,277)(H,220,281)(H,221,299)(H,222,278)(H,223,286)(H,224,284)(H,225,289)(H,226,285)(H,227,288)(H,228,290)(H,229,287)(H,230,302)(H,231,304)(H,232,305)(H,233,306)(H,234,307)(H,235,308)(H,236,309)(H,237,282)(H,238,291)(H,239,292)(H,240,293)(H,241,298)(H,242,283)(H,243,294)(H,244,295)(H,245,296)(H,246,297)(H,247,301)(H,248,300)(H,249,303)(H,254,255)(H,256,257)(H,258,259)(H,260,261)(H,262,263)(H,264,265)(H,266,267)(H,268,269)(H,270,271)(H,272,273)(H,274,275)(H,310,311)/t106-,107-,108-,109-,110-,111-,116-,119-,120-,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-,160-,161-,162-,163-,164-,165-/m0/s1
InChIKey
BAOYTAXNHHXLLY-YCUZSCPJSA-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]-3-carboxypropanoyl]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

4411.4253 Da
Monoisotopic Mass

-33.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 4412.4326 348.0
[M+Na]+ 4434.4145 343.5
[M-H]- 4410.4180 346.1
[M+NH4]+ 4429.4591 344.0
[M+K]+ 4450.3885 342.2
[M+H-H2O]+ 4394.4226 344.5
[M+HCOO]- 4456.4235 341.7
[M+CH3COO]- 4470.4392 340.2
[M+Na-2H]- 4432.4000 342.3
[M]+ 4411.4248 330.4
[M]- 4411.4258 330.4
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.