CID 516007

Chembl96975

Structural Information

Molecular Formula
C30H38N4O6
SMILES
CC(C)C[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CN2CCCC2=O)C=O)NC(=O)OCC3=CC=CC=C3
InChI
InChI=1S/C30H38N4O6/c1-21(2)16-25(33-30(39)40-20-23-12-7-4-8-13-23)29(38)32-26(17-22-10-5-3-6-11-22)28(37)31-24(19-35)18-34-15-9-14-27(34)36/h3-8,10-13,19,21,24-26H,9,14-18,20H2,1-2H3,(H,31,37)(H,32,38)(H,33,39)/t24-,25-,26-/m0/s1
InChIKey
WDEOZMSZMOXONR-GSDHBNRESA-N
Compound name
benzyl N-[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-1-oxo-3-(2-oxopyrrolidin-1-yl)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

550.2791 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 551.28638 232.3
[M+Na]+ 573.26832 227.2
[M-H]- 549.27182 238.1
[M+NH4]+ 568.31292 234.2
[M+K]+ 589.24226 226.2
[M+H-H2O]+ 533.27636 221.0
[M+HCOO]- 595.27730 247.4
[M+CH3COO]- 609.29295 257.2
[M+Na-2H]- 571.25377 224.9
[M]+ 550.27855 231.4
[M]- 550.27965 231.4
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.