CID 462308

Bdbm9645

Structural Information

Molecular Formula
C31H38FN3O7S2
SMILES
CC(C)(C)NC(=O)C1=CC=CC=C1C[C@H]([C@H](CC2=CC=CC=C2)NC(=O)[C@@H](CS(=O)(=O)C3=CC=C(C=C3)F)NS(=O)(=O)C)O
InChI
InChI=1S/C31H38FN3O7S2/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(4,39)40)20-44(41,42)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+/m0/s1
InChIKey
QJOSYOAQUBMZHK-UPRLRBBYSA-N
Compound name
N-tert-butyl-2-[(2R,3S)-3-[[(2S)-3-(4-fluorophenyl)sulfonyl-2-(methanesulfonamido)propanoyl]amino]-2-hydroxy-4-phenylbutyl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

647.2135 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 648.22078 243.2
[M+Na]+ 670.20272 240.0
[M-H]- 646.20622 246.2
[M+NH4]+ 665.24732 240.8
[M+K]+ 686.17666 236.2
[M+H-H2O]+ 630.21076 232.4
[M+HCOO]- 692.21170 245.7
[M+CH3COO]- 706.22735 266.5
[M+Na-2H]- 668.18817 245.4
[M]+ 647.21295 244.6
[M]- 647.21405 244.6
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.