PubChemLite - 1-piperidinecarboxylic acid, 2-[(s)-[2,8-bis(trifluoromethyl)-4-quinolinyl]hydroxymethyl]-, 1,1-dimethylethyl ester, (2s)- (C22H24F6N2O3)

Structural Information

Molecular Formula

SMILES

CC(C)(C)OC(=O)N1CCCC[C@H]1[C@H](C2=CC(=NC3=C2C=CC=C3C(F)(F)F)C(F)(F)F)O

InChI

InChI=1S/C22H24F6N2O3/c1-20(2,3)33-19(32)30-10-5-4-9-15(30)18(31)13-11-16(22(26,27)28)29-17-12(13)7-6-8-14(17)21(23,24)25/h6-8,11,15,18,31H,4-5,9-10H2,1-3H3/t15-,18-/m0/s1

InChIKey

PSNMOVRZYNVIPO-YJBOKZPZSA-N

Compound name

tert-butyl (2S)-2-[(S)-[2,8-bis(trifluoromethyl)quinolin-4-yl]-hydroxymethyl]piperidine-1-carboxylate

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	479.17638	212.5
[M+Na]+	501.15832	218.3
[M-H]-	477.16182	207.7
[M+NH4]+	496.20292	217.8
[M+K]+	517.13226	212.9
[M+H-H2O]+	461.16636	199.0
[M+HCOO]-	523.16730	212.7
[M+CH3COO]-	537.18295	233.5
[M+Na-2H]-	499.14377	210.9
[M]+	478.16855	202.9
[M]-	478.16965	202.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

479.17638

212.5

[M+Na]+

501.15832

218.3

[M-H]-

477.16182

207.7

[M+NH4]+

496.20292

217.8

[M+K]+

517.13226

212.9

[M+H-H2O]+

461.16636

199.0

[M+HCOO]-

523.16730

212.7

[M+CH3COO]-

537.18295

233.5

[M+Na-2H]-

499.14377

210.9

[M]+

478.16855

202.9

[M]-

478.16965

202.9

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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