CID 462288

Bdbm9625

Structural Information

Molecular Formula
C31H39N3O5S2
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=C3)NS(=O)(=O)C)O
InChI
InChI=1S/C31H39N3O5S2/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(34-41(4,38)39)21-40-24-16-9-6-10-17-24/h5-18,26-28,34-35H,19-21H2,1-4H3,(H,32,37)(H,33,36)/t26-,27+,28+/m0/s1
InChIKey
DJJZZILHCJBKNQ-UPRLRBBYSA-N
Compound name
N-tert-butyl-2-[(2R,3S)-2-hydroxy-3-[[(2S)-2-(methanesulfonamido)-3-phenylsulfanylpropanoyl]amino]-4-phenylbutyl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

597.2331 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 598.24038 237.4
[M+Na]+ 620.22232 233.9
[M-H]- 596.22582 241.6
[M+NH4]+ 615.26692 237.3
[M+K]+ 636.19626 228.8
[M+H-H2O]+ 580.23036 227.2
[M+HCOO]- 642.23130 241.8
[M+CH3COO]- 656.24695 259.3
[M+Na-2H]- 618.20777 237.7
[M]+ 597.23255 238.7
[M]- 597.23365 238.7
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.