CID 516002

Chembl95003

Structural Information

Molecular Formula
C29H38N4O6
SMILES
CCC(=O)NC[C@@H](C=O)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC(C)C)NC(=O)OCC2=CC=CC=C2
InChI
InChI=1S/C29H38N4O6/c1-4-26(35)30-17-23(18-34)31-27(36)25(16-21-11-7-5-8-12-21)32-28(37)24(15-20(2)3)33-29(38)39-19-22-13-9-6-10-14-22/h5-14,18,20,23-25H,4,15-17,19H2,1-3H3,(H,30,35)(H,31,36)(H,32,37)(H,33,38)/t23-,24-,25-/m0/s1
InChIKey
CCUMEUHJKHEFOT-SDHOMARFSA-N
Compound name
benzyl N-[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-1-oxo-3-(propanoylamino)propan-2-yl]amino]-3-phenylpropan-2-yl]amino]pentan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

538.2791 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 539.28638 233.7
[M+Na]+ 561.26832 228.6
[M-H]- 537.27182 237.4
[M+NH4]+ 556.31292 235.6
[M+K]+ 577.24226 228.6
[M+H-H2O]+ 521.27636 222.4
[M+HCOO]- 583.27730 251.1
[M+CH3COO]- 597.29295 259.4
[M+Na-2H]- 559.25377 227.4
[M]+ 538.27855 234.6
[M]- 538.27965 234.6
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.