CID 485332

H-c-k-f-w-q

Structural Information

Molecular Formula
C40H53N11O7S
SMILES
C1=CC=C(C=C1)C[C@@H](C(=O)N[C@@H](CC2=CNC3=CC=CC=C32)C(=O)N[C@@H](CCC(=O)N)C=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CS)NC(=O)[C@H](CC4=CN=CN4)N
InChI
InChI=1S/C40H53N11O7S/c41-15-7-6-12-31(48-40(58)34(22-59)51-36(54)29(42)18-27-20-44-23-46-27)37(55)49-32(16-24-8-2-1-3-9-24)39(57)50-33(38(56)47-26(21-52)13-14-35(43)53)17-25-19-45-30-11-5-4-10-28(25)30/h1-5,8-11,19-21,23,26,29,31-34,45,59H,6-7,12-18,22,41-42H2,(H2,43,53)(H,44,46)(H,47,56)(H,48,58)(H,49,55)(H,50,57)(H,51,54)/t26-,29-,31-,32-,33-,34-/m0/s1
InChIKey
IHQUAMCAUSNSSF-UTAWLRTRSA-N
Compound name
(2S)-6-amino-N-[(2S)-1-[[(2S)-1-[[(2S)-5-amino-1,5-dioxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-[[(2R)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-sulfanylpropanoyl]amino]hexanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

831.385 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 832.39228 282.7
[M+Na]+ 854.37422 285.6
[M-H]- 830.37772 284.8
[M+NH4]+ 849.41882 286.5
[M+K]+ 870.34816 285.7
[M+H-H2O]+ 814.38226 259.1
[M+HCOO]- 876.38320 286.2
[M+CH3COO]- 890.39885 288.4
[M+Na-2H]- 852.35967 307.3
[M]+ 831.38445 331.2
[M]- 831.38555 331.2
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.