CID 485319

H-c-k-f-a-w

Structural Information

Molecular Formula
C38H50N10O6S
SMILES
C[C@@H](C(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C=O)NC(=O)[C@H](CC3=CC=CC=C3)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CS)NC(=O)[C@H](CC4=CN=CN4)N
InChI
InChI=1S/C38H50N10O6S/c1-23(34(50)45-27(20-49)16-25-18-42-30-12-6-5-11-28(25)30)44-37(53)32(15-24-9-3-2-4-10-24)47-36(52)31(13-7-8-14-39)46-38(54)33(21-55)48-35(51)29(40)17-26-19-41-22-43-26/h2-6,9-12,18-20,22-23,27,29,31-33,42,55H,7-8,13-17,21,39-40H2,1H3,(H,41,43)(H,44,53)(H,45,50)(H,46,54)(H,47,52)(H,48,51)/t23-,27-,29-,31-,32-,33-/m0/s1
InChIKey
LUYJBHWJTNXNEE-FKZDYRCGSA-N
Compound name
(2S)-6-amino-2-[[(2R)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-N-[(2S)-1-[[(2S)-1-[[(2S)-1-(1H-indol-3-yl)-3-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]hexanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

774.3635 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 775.37078 271.7
[M+Na]+ 797.35272 276.1
[M-H]- 773.35622 273.5
[M+NH4]+ 792.39732 275.8
[M+K]+ 813.32666 275.0
[M+H-H2O]+ 757.36076 248.8
[M+HCOO]- 819.36170 276.0
[M+CH3COO]- 833.37735 278.4
[M+Na-2H]- 795.33817 294.2
[M]+ 774.36295 319.9
[M]- 774.36405 319.9
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.