CID 16728116

4-[[(2s)-2-[(s)-[2,8-bis(trifluoromethyl)-4-quinolyl]-hydroxy-methyl]-1-piperidyl]methyl]benzenesulfonamide

Structural Information

Molecular Formula
C24H23F6N3O3S
SMILES
C1CCN([C@@H](C1)[C@H](C2=CC(=NC3=C2C=CC=C3C(F)(F)F)C(F)(F)F)O)CC4=CC=C(C=C4)S(=O)(=O)N
InChI
InChI=1S/C24H23F6N3O3S/c25-23(26,27)18-5-3-4-16-17(12-20(24(28,29)30)32-21(16)18)22(34)19-6-1-2-11-33(19)13-14-7-9-15(10-8-14)37(31,35)36/h3-5,7-10,12,19,22,34H,1-2,6,11,13H2,(H2,31,35,36)/t19-,22-/m0/s1
InChIKey
VEHWRASOEOFBRN-UGKGYDQZSA-N
Compound name
4-[[(2S)-2-[(S)-[2,8-bis(trifluoromethyl)quinolin-4-yl]-hydroxymethyl]piperidin-1-yl]methyl]benzenesulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

547.1364 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 548.14368 223.2
[M+Na]+ 570.12562 229.0
[M-H]- 546.12912 220.4
[M+NH4]+ 565.17022 225.0
[M+K]+ 586.09956 220.9
[M+H-H2O]+ 530.13366 208.5
[M+HCOO]- 592.13460 220.9
[M+CH3COO]- 606.15025 245.1
[M+Na-2H]- 568.11107 222.3
[M]+ 547.13585 213.7
[M]- 547.13695 213.7
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.