CID 16728117

1-piperidineacetic acid, 2-[(s)-[2,8-bis(trifluoromethyl)-4-quinolinyl]hydroxymethyl]-, (2s)-

Structural Information

Molecular Formula
C19H18F6N2O3
SMILES
C1CCN([C@@H](C1)[C@H](C2=CC(=NC3=C2C=CC=C3C(F)(F)F)C(F)(F)F)O)CC(=O)O
InChI
InChI=1S/C19H18F6N2O3/c20-18(21,22)12-5-3-4-10-11(8-14(19(23,24)25)26-16(10)12)17(30)13-6-1-2-7-27(13)9-15(28)29/h3-5,8,13,17,30H,1-2,6-7,9H2,(H,28,29)/t13-,17-/m0/s1
InChIKey
GDFFLLOKSREBJL-GUYCJALGSA-N
Compound name
2-[(2S)-2-[(S)-[2,8-bis(trifluoromethyl)quinolin-4-yl]-hydroxymethyl]piperidin-1-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

436.12216 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 437.12944 198.9
[M+Na]+ 459.11138 205.0
[M-H]- 435.11488 192.8
[M+NH4]+ 454.15598 204.9
[M+K]+ 475.08532 198.7
[M+H-H2O]+ 419.11942 185.4
[M+HCOO]- 481.12036 200.2
[M+CH3COO]- 495.13601 224.1
[M+Na-2H]- 457.09683 197.1
[M]+ 436.12161 187.4
[M]- 436.12271 187.4
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.