CID 71598221

Wfrkqlkw

Structural Information

Molecular Formula
C60H86N16O10
SMILES
CC(C)C[C@@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)O)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC3=CC=CC=C3)NC(=O)[C@H](CC4=CNC5=CC=CC=C54)N
InChI
InChI=1S/C60H86N16O10/c1-35(2)29-48(57(83)71-45(22-11-13-27-62)55(81)76-50(59(85)86)32-38-34-69-43-20-9-7-18-40(38)43)75-56(82)47(24-25-51(64)77)73-53(79)44(21-10-12-26-61)70-54(80)46(23-14-28-67-60(65)66)72-58(84)49(30-36-15-4-3-5-16-36)74-52(78)41(63)31-37-33-68-42-19-8-6-17-39(37)42/h3-9,15-20,33-35,41,44-50,68-69H,10-14,21-32,61-63H2,1-2H3,(H2,64,77)(H,70,80)(H,71,83)(H,72,84)(H,73,79)(H,74,78)(H,75,82)(H,76,81)(H,85,86)(H4,65,66,67)/t41-,44-,45-,46-,47-,48-,49-,50-/m0/s1
InChIKey
GCYMTGBQXRJOIQ-UQBGJZIZSA-N
Compound name
(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1190.6713 Da
Monoisotopic Mass

-1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1191.678576 336.9
[M+Na]+ 1213.660518 331.7
[M-H]- 1189.664024 342.7
[M+NH4]+ 1208.705123 338.3
[M+K]+ 1229.634458 337.5
[M+H-H2O]+ 1173.668560 309.2
[M+HCOO]- 1235.669501 336.1
[M+CH3COO]- 1249.685151 336.4
[M+Na-2H]- 1211.645966 375.5
[M]+ 1190.67075142 376.3
[M]- 1190.67184858 376.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.