CID 71598085

Feefskkieelikkseelikkieeqikkqeeskk

Structural Information

Molecular Formula
C195H329N47O61
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](CO)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC2=CC=CC=C2)N
InChI
InChI=1S/C195H329N47O61/c1-17-106(11)155(189(296)224-118(56-32-42-90-199)164(271)210-115(53-29-39-87-196)163(270)215-124(63-75-143(207)246)169(276)217-128(67-79-147(252)253)172(279)222-133(72-84-152(262)263)179(286)235-142(103-245)188(295)242-160(111(16)22-6)192(299)227-121(59-35-45-93-202)167(274)230-136(195(302)303)62-38-48-96-205)239-182(289)125(64-76-144(208)247)216-171(278)127(66-78-146(250)251)218-174(281)134(73-85-153(264)265)228-193(300)157(108(13)19-3)238-181(288)123(61-37-47-95-204)213-166(273)120(58-34-44-92-201)226-191(298)159(110(15)21-5)241-184(291)137(97-104(7)8)231-176(283)130(69-81-149(256)257)220-173(280)129(68-80-148(254)255)223-187(294)140(101-243)234-168(275)117(55-31-41-89-198)211-165(272)119(57-33-43-91-200)225-190(297)158(109(14)20-4)240-185(292)138(98-105(9)10)232-177(284)131(70-82-150(258)259)221-175(282)135(74-86-154(266)267)229-194(301)156(107(12)18-2)237-180(287)122(60-36-46-94-203)212-162(269)116(54-30-40-88-197)214-186(293)141(102-244)236-183(290)139(100-113-51-27-24-28-52-113)233-178(285)132(71-83-151(260)261)219-170(277)126(65-77-145(248)249)209-161(268)114(206)99-112-49-25-23-26-50-112/h23-28,49-52,104-111,114-142,155-160,243-245H,17-22,29-48,53-103,196-206H2,1-16H3,(H2,207,246)(H2,208,247)(H,209,268)(H,210,271)(H,211,272)(H,212,269)(H,213,273)(H,214,293)(H,215,270)(H,216,278)(H,217,276)(H,218,281)(H,219,277)(H,220,280)(H,221,282)(H,222,279)(H,223,294)(H,224,296)(H,225,297)(H,226,298)(H,227,299)(H,228,300)(H,229,301)(H,230,274)(H,231,283)(H,232,284)(H,233,285)(H,234,275)(H,235,286)(H,236,290)(H,237,287)(H,238,288)(H,239,289)(H,240,292)(H,241,291)(H,242,295)(H,248,249)(H,250,251)(H,252,253)(H,254,255)(H,256,257)(H,258,259)(H,260,261)(H,262,263)(H,264,265)(H,266,267)(H,302,303)/t106-,107-,108-,109-,110-,111-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,133-,134-,135-,136-,137-,138-,139-,140-,141-,142-,155-,156-,157-,158-,159-,160-/m0/s1
InChIKey
QZTGDIXQHJQPJB-LZHTVIQMSA-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-phenylpropanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]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

4305.4087 Da
Monoisotopic Mass

-33.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 4306.4160 358.7
[M+Na]+ 4328.3979 353.6
[M-H]- 4304.4014 356.5
[M+NH4]+ 4323.4425 354.2
[M+K]+ 4344.3719 352.1
[M+H-H2O]+ 4288.4060 354.5
[M+HCOO]- 4350.4069 351.5
[M+CH3COO]- 4364.4226 349.7
[M+Na-2H]- 4326.3834 351.7
[M]+ 4305.4082 338.5
[M]- 4305.4092 338.5
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.