CID 516005

Chembl94652

Structural Information

Molecular Formula
C33H38N4O6
SMILES
CC(C)C[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CNC(=O)C2=CC=CC=C2)C=O)NC(=O)OCC3=CC=CC=C3
InChI
InChI=1S/C33H38N4O6/c1-23(2)18-28(37-33(42)43-22-25-14-8-4-9-15-25)32(41)36-29(19-24-12-6-3-7-13-24)31(40)35-27(21-38)20-34-30(39)26-16-10-5-11-17-26/h3-17,21,23,27-29H,18-20,22H2,1-2H3,(H,34,39)(H,35,40)(H,36,41)(H,37,42)/t27-,28-,29-/m0/s1
InChIKey
XUEBJBQXDRSDKK-AWCRTANDSA-N
Compound name
benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-benzamido-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

586.2791 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 587.28638 242.1
[M+Na]+ 609.26832 235.9
[M-H]- 585.27182 248.4
[M+NH4]+ 604.31292 241.3
[M+K]+ 625.24226 235.4
[M+H-H2O]+ 569.27636 229.7
[M+HCOO]- 631.27730 259.2
[M+CH3COO]- 645.29295 266.8
[M+Na-2H]- 607.25377 237.1
[M]+ 586.27855 241.7
[M]- 586.27965 241.7
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.