CID 488052

(2r)-n'-benzyl-n-[(1s,2r)-1-benzyl-3-[2-(tert-butylcarbamoyl)phenyl]-2-hydroxy-propyl]-2-(methanesulfonamido)butanediamide

Structural Information

Molecular Formula
C33H42N4O6S
SMILES
CC(C)(C)NC(=O)C1=CC=CC=C1C[C@H]([C@H](CC2=CC=CC=C2)NC(=O)[C@@H](CC(=O)NCC3=CC=CC=C3)NS(=O)(=O)C)O
InChI
InChI=1S/C33H42N4O6S/c1-33(2,3)36-31(40)26-18-12-11-17-25(26)20-29(38)27(19-23-13-7-5-8-14-23)35-32(41)28(37-44(4,42)43)21-30(39)34-22-24-15-9-6-10-16-24/h5-18,27-29,37-38H,19-22H2,1-4H3,(H,34,39)(H,35,41)(H,36,40)/t27-,28+,29+/m0/s1
InChIKey
JGYPHCBTIZWTJH-ZGIBFIJWSA-N
Compound name
(2R)-N'-benzyl-N-[(2S,3R)-4-[2-(tert-butylcarbamoyl)phenyl]-3-hydroxy-1-phenylbutan-2-yl]-2-(methanesulfonamido)butanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

622.28253 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 623.28981 244.0
[M+Na]+ 645.27175 238.7
[M-H]- 621.27525 248.9
[M+NH4]+ 640.31635 242.1
[M+K]+ 661.24569 236.7
[M+H-H2O]+ 605.27979 233.2
[M+HCOO]- 667.28073 253.4
[M+CH3COO]- 681.29638 269.0
[M+Na-2H]- 643.25720 243.4
[M]+ 622.28198 244.6
[M]- 622.28308 244.6
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.