CID 462298

N-(tert-butyl)-2-((2r,3s)-2-hydroxy-3-{[n-(methylsulfonyl)-3-(pyridin-2-ylsulfinyl)-d-alanyl]amino}-4-phenylbutyl)benzamide

Structural Information

Molecular Formula
C30H38N4O6S2
SMILES
CC(C)(C)NC(=O)C1=CC=CC=C1C[C@H]([C@H](CC2=CC=CC=C2)NC(=O)[C@@H](CS(=O)C3=CC=CC=N3)NS(=O)(=O)C)O
InChI
InChI=1S/C30H38N4O6S2/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(4,39)40)20-41(38)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+,41?/m0/s1
InChIKey
BZQHWLFECDDYIH-ZOTJCGJVSA-N
Compound name
N-tert-butyl-2-[(2R,3S)-2-hydroxy-3-[[(2S)-2-(methanesulfonamido)-3-pyridin-2-ylsulfinylpropanoyl]amino]-4-phenylbutyl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

614.22327 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 615.23055 237.3
[M+Na]+ 637.21249 233.6
[M-H]- 613.21599 240.6
[M+NH4]+ 632.25709 235.0
[M+K]+ 653.18643 229.5
[M+H-H2O]+ 597.22053 227.1
[M+HCOO]- 659.22147 240.2
[M+CH3COO]- 673.23712 261.4
[M+Na-2H]- 635.19794 238.4
[M]+ 614.22272 238.8
[M]- 614.22382 238.8
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.