CID 462296

Bdbm9633

Structural Information

Molecular Formula
C31H39N3O6S2
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=C3)NS(=O)(=O)C)O
InChI
InChI=1S/C31H39N3O6S2/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(4,39)40)21-41(38)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+,41?/m0/s1
InChIKey
VMWKIDHYEPOBNA-WQNBCVSBSA-N
Compound name
2-[(2R,3S)-3-[[(2S)-3-(benzenesulfinyl)-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

613.228 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 614.23528 239.3
[M+Na]+ 636.21722 235.1
[M-H]- 612.22072 243.4
[M+NH4]+ 631.26182 238.2
[M+K]+ 652.19116 231.1
[M+H-H2O]+ 596.22526 229.2
[M+HCOO]- 658.22620 242.9
[M+CH3COO]- 672.24185 261.7
[M+Na-2H]- 634.20267 239.3
[M]+ 613.22745 240.7
[M]- 613.22855 240.7
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.