CID 485334

(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-hydroxy-3-oxopropan-2-yl]amino]-3-(1h-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]hexanamide

Structural Information

Molecular Formula
C38H50N10O7S
SMILES
C1=CC=C(C=C1)C[C@@H](C(=O)N[C@@H](CC2=CNC3=CC=CC=C32)C(=O)N[C@@H](CO)C=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CS)NC(=O)[C@H](CC4=CN=CN4)N
InChI
InChI=1S/C38H50N10O7S/c39-13-7-6-12-30(45-38(55)33(21-56)48-34(51)28(40)16-25-18-41-22-43-25)35(52)46-31(14-23-8-2-1-3-9-23)37(54)47-32(36(53)44-26(19-49)20-50)15-24-17-42-29-11-5-4-10-27(24)29/h1-5,8-11,17-19,22,26,28,30-33,42,50,56H,6-7,12-16,20-21,39-40H2,(H,41,43)(H,44,53)(H,45,55)(H,46,52)(H,47,54)(H,48,51)/t26-,28+,30+,31+,32+,33+/m1/s1
InChIKey
HMYLHVQDINROPF-ZJUYQILZSA-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-hydroxy-3-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-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

790.35846 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 791.36574 273.4
[M+Na]+ 813.34768 277.0
[M-H]- 789.35118 274.9
[M+NH4]+ 808.39228 277.1
[M+K]+ 829.32162 276.7
[M+H-H2O]+ 773.35572 250.2
[M+HCOO]- 835.35666 277.2
[M+CH3COO]- 849.37231 279.6
[M+Na-2H]- 811.33313 295.6
[M]+ 790.35791 319.6
[M]- 790.35901 319.6
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.