CID 16728115

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

Structural Information

Molecular Formula
C25H22F6N2O3
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)C(=O)O
InChI
InChI=1S/C25H22F6N2O3/c26-24(27,28)18-5-3-4-16-17(12-20(25(29,30)31)32-21(16)18)22(34)19-6-1-2-11-33(19)13-14-7-9-15(10-8-14)23(35)36/h3-5,7-10,12,19,22,34H,1-2,6,11,13H2,(H,35,36)/t19-,22-/m0/s1
InChIKey
LCCUQLXZFIENRG-UGKGYDQZSA-N
Compound name
4-[[(2S)-2-[(S)-[2,8-bis(trifluoromethyl)quinolin-4-yl]-hydroxymethyl]piperidin-1-yl]methyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

512.15344 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 513.16072 220.7
[M+Na]+ 535.14266 226.0
[M-H]- 511.14616 217.4
[M+NH4]+ 530.18726 223.0
[M+K]+ 551.11660 218.1
[M+H-H2O]+ 495.15070 205.1
[M+HCOO]- 557.15164 221.0
[M+CH3COO]- 571.16729 238.8
[M+Na-2H]- 533.12811 217.4
[M]+ 512.15289 209.2
[M]- 512.15399 209.2
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.