CID 16728112

(s)-[(2s)-1-benzyl-2-piperidyl]-[2,8-bis(trifluoromethyl)-4-quinolyl]methanol

Structural Information

Molecular Formula
C24H22F6N2O
SMILES
C1CCN([C@@H](C1)[C@H](C2=CC(=NC3=C2C=CC=C3C(F)(F)F)C(F)(F)F)O)CC4=CC=CC=C4
InChI
InChI=1S/C24H22F6N2O/c25-23(26,27)18-10-6-9-16-17(13-20(24(28,29)30)31-21(16)18)22(33)19-11-4-5-12-32(19)14-15-7-2-1-3-8-15/h1-3,6-10,13,19,22,33H,4-5,11-12,14H2/t19-,22-/m0/s1
InChIKey
DLGOATJBLFNFSJ-UGKGYDQZSA-N
Compound name
(S)-[(2S)-1-benzylpiperidin-2-yl]-[2,8-bis(trifluoromethyl)quinolin-4-yl]methanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

468.16364 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 469.17092 212.9
[M+Na]+ 491.15286 218.8
[M-H]- 467.15636 210.5
[M+NH4]+ 486.19746 217.8
[M+K]+ 507.12680 209.9
[M+H-H2O]+ 451.16090 196.7
[M+HCOO]- 513.16184 215.4
[M+CH3COO]- 527.17749 232.4
[M+Na-2H]- 489.13831 211.4
[M]+ 468.16309 200.8
[M]- 468.16419 200.8
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.