CID 462290

Bdbm9627

Structural Information

Molecular Formula
C30H38N4O5S2
SMILES
CC(C)(C)NC(=O)C1=CC=CC=C1C[C@H]([C@H](CC2=CC=CC=C2)NC(=O)[C@@H](CSC3=CC=CC=N3)NS(=O)(=O)C)O
InChI
InChI=1S/C30H38N4O5S2/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(34-41(4,38)39)20-40-27-16-10-11-17-31-27/h5-17,24-26,34-35H,18-20H2,1-4H3,(H,32,37)(H,33,36)/t24-,25+,26+/m0/s1
InChIKey
PYGQGWQNWPDXOO-JIMJEQGWSA-N
Compound name
N-tert-butyl-2-[(2R,3S)-2-hydroxy-3-[[(2S)-2-(methanesulfonamido)-3-pyridin-2-ylsulfanylpropanoyl]amino]-4-phenylbutyl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

598.22833 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 599.23561 235.6
[M+Na]+ 621.21755 232.5
[M-H]- 597.22105 239.0
[M+NH4]+ 616.26215 234.2
[M+K]+ 637.19149 227.3
[M+H-H2O]+ 581.22559 225.2
[M+HCOO]- 643.22653 239.2
[M+CH3COO]- 657.24218 259.0
[M+Na-2H]- 619.20300 236.8
[M]+ 598.22778 237.0
[M]- 598.22888 237.0
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.