CID 464324

Chembl140653

Structural Information

Molecular Formula
C29H33F3N2O5S
SMILES
CC(C)CN(C[C@H]([C@H](CC1=CC=CC=C1)NC(=O)C2=CC=CC=C2C(F)(F)F)O)S(=O)(=O)C3=CC=C(C=C3)OC
InChI
InChI=1S/C29H33F3N2O5S/c1-20(2)18-34(40(37,38)23-15-13-22(39-3)14-16-23)19-27(35)26(17-21-9-5-4-6-10-21)33-28(36)24-11-7-8-12-25(24)29(30,31)32/h4-16,20,26-27,35H,17-19H2,1-3H3,(H,33,36)/t26-,27+/m0/s1
InChIKey
YNCKRPLMVZQYLP-RRPNLBNLSA-N
Compound name
N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-2-(trifluoromethyl)benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

578.20624 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 579.21352 232.9
[M+Na]+ 601.19546 232.9
[M-H]- 577.19896 236.4
[M+NH4]+ 596.24006 234.6
[M+K]+ 617.16940 229.5
[M+H-H2O]+ 561.20350 219.9
[M+HCOO]- 623.20444 240.4
[M+CH3COO]- 637.22009 257.5
[M+Na-2H]- 599.18091 230.1
[M]+ 578.20569 233.5
[M]- 578.20679 233.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.