CID 462305

Bdbm9642

Structural Information

Molecular Formula
C31H39N3O7S2
SMILES
CC(C)(C)NC(=O)C1=CC=CC=C1C[C@H]([C@H](CC2=CC=CC=C2)NC(=O)[C@@H](CS(=O)(=O)C3=CC=CC=C3)NS(=O)(=O)C)O
InChI
InChI=1S/C31H39N3O7S2/c1-31(2,3)33-29(36)25-18-12-11-15-23(25)20-28(35)26(19-22-13-7-5-8-14-22)32-30(37)27(34-42(4,38)39)21-43(40,41)24-16-9-6-10-17-24/h5-18,26-28,34-35H,19-21H2,1-4H3,(H,32,37)(H,33,36)/t26-,27+,28+/m0/s1
InChIKey
NEKDVGHEQOYJKM-UPRLRBBYSA-N
Compound name
2-[(2R,3S)-3-[[(2S)-3-(benzenesulfonyl)-2-(methanesulfonamido)propanoyl]amino]-2-hydroxy-4-phenylbutyl]-N-tert-butylbenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

629.22296 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 630.23024 240.9
[M+Na]+ 652.21218 237.0
[M-H]- 628.21568 245.0
[M+NH4]+ 647.25678 239.0
[M+K]+ 668.18612 233.5
[M+H-H2O]+ 612.22022 230.9
[M+HCOO]- 674.22116 244.5
[M+CH3COO]- 688.23681 262.7
[M+Na-2H]- 650.19763 244.1
[M]+ 629.22241 242.8
[M]- 629.22351 242.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.