CID 462307

(s)-n-(1s,2r)-[3-[2-[[(1,1-dimethylethyl)amino]carbonyl]phenyl]-2-hydroxy-1-(phenylmethyl)propyl]-2-[(methylsulfonyl)amino]-3-(2-pyridylsulfonyl)propanamide

Structural Information

Molecular Formula
C30H38N4O7S2
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=N3)NS(=O)(=O)C)O
InChI
InChI=1S/C30H38N4O7S2/c1-30(2,3)33-28(36)23-15-9-8-14-22(23)19-26(35)24(18-21-12-6-5-7-13-21)32-29(37)25(34-42(4,38)39)20-43(40,41)27-16-10-11-17-31-27/h5-17,24-26,34-35H,18-20H2,1-4H3,(H,32,37)(H,33,36)/t24-,25+,26+/m0/s1
InChIKey
RKGLEZQAQGIHHP-JIMJEQGWSA-N
Compound name
N-tert-butyl-2-[(2R,3S)-2-hydroxy-3-[[(2S)-2-(methanesulfonamido)-3-pyridin-2-ylsulfonylpropanoyl]amino]-4-phenylbutyl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

630.2182 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 631.22548 239.4
[M+Na]+ 653.20742 235.8
[M-H]- 629.21092 242.7
[M+NH4]+ 648.25202 236.3
[M+K]+ 669.18136 232.3
[M+H-H2O]+ 613.21546 229.3
[M+HCOO]- 675.21640 242.2
[M+CH3COO]- 689.23205 262.5
[M+Na-2H]- 651.19287 243.5
[M]+ 630.21765 241.3
[M]- 630.21875 241.3
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.