CID 516006

Chembl428180

Structural Information

Molecular Formula
C29H38N4O6
SMILES
CC(C)C[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CN(C)C(=O)C)C=O)NC(=O)OCC2=CC=CC=C2
InChI
InChI=1S/C29H38N4O6/c1-20(2)15-25(32-29(38)39-19-23-13-9-6-10-14-23)28(37)31-26(16-22-11-7-5-8-12-22)27(36)30-24(18-34)17-33(4)21(3)35/h5-14,18,20,24-26H,15-17,19H2,1-4H3,(H,30,36)(H,31,37)(H,32,38)/t24-,25-,26-/m0/s1
InChIKey
VFLICFNWWNJPDG-GSDHBNRESA-N
Compound name
benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-[acetyl(methyl)amino]-3-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

538.2791 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 539.28638 234.3
[M+Na]+ 561.26832 229.4
[M-H]- 537.27182 239.4
[M+NH4]+ 556.31292 236.9
[M+K]+ 577.24226 230.8
[M+H-H2O]+ 521.27636 223.0
[M+HCOO]- 583.27730 252.2
[M+CH3COO]- 597.29295 262.2
[M+Na-2H]- 559.25377 227.3
[M]+ 538.27855 236.5
[M]- 538.27965 236.5
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.