CID 462299

Bdbm9636

Structural Information

Molecular Formula
C31H38FN3O6S2
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=C(C=C3)F)NS(=O)(=O)C)O
InChI
InChI=1S/C31H38FN3O6S2/c1-31(2,3)34-29(37)25-13-9-8-12-22(25)19-28(36)26(18-21-10-6-5-7-11-21)33-30(38)27(35-43(4,40)41)20-42(39)24-16-14-23(32)15-17-24/h5-17,26-28,35-36H,18-20H2,1-4H3,(H,33,38)(H,34,37)/t26-,27+,28+,42?/m0/s1
InChIKey
FMYRCIGLIZSSOW-FCEXMFOKSA-N
Compound name
N-tert-butyl-2-[(2R,3S)-3-[[(2S)-3-(4-fluorophenyl)sulfinyl-2-(methanesulfonamido)propanoyl]amino]-2-hydroxy-4-phenylbutyl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

631.2186 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 632.22588 241.6
[M+Na]+ 654.20782 238.1
[M-H]- 630.21132 244.6
[M+NH4]+ 649.25242 239.9
[M+K]+ 670.18176 233.8
[M+H-H2O]+ 614.21586 230.7
[M+HCOO]- 676.21680 244.1
[M+CH3COO]- 690.23245 265.4
[M+Na-2H]- 652.19327 240.6
[M]+ 631.21805 242.5
[M]- 631.21915 242.5
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.