PubChemLite - Lgd2941 (C17H16F6N2O2)

Structural Information

Molecular Formula

SMILES

C[C@@H]1CC[C@@H](N1C2=CC3=C(C=C2)NC(=O)C=C3C(F)(F)F)[C@H](C(F)(F)F)O

InChI

InChI=1S/C17H16F6N2O2/c1-8-2-5-13(15(27)17(21,22)23)25(8)9-3-4-12-10(6-9)11(16(18,19)20)7-14(26)24-12/h3-4,6-8,13,15,27H,2,5H2,1H3,(H,24,26)/t8-,13-,15-/m1/s1

InChIKey

HWLLYFXDDGGHOE-BCSUUIJWSA-N

Compound name

6-[(2R,5R)-2-methyl-5-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]pyrrolidin-1-yl]-4-(trifluoromethyl)-1H-quinolin-2-one

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]+	395.11888	187.5
[M+Na]+	417.10082	196.8
[M-H]-	393.10432	182.9
[M+NH4]+	412.14542	197.9
[M+K]+	433.07476	189.6
[M+H-H2O]+	377.10886	175.7
[M+HCOO]-	439.10980	192.7
[M+CH3COO]-	453.12545	215.9
[M+Na-2H]-	415.08627	185.3
[M]+	394.11105	177.3
[M]-	394.11215	177.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

395.11888

187.5

[M+Na]+

417.10082

196.8

[M-H]-

393.10432

182.9

[M+NH4]+

412.14542

197.9

[M+K]+

433.07476

189.6

[M+H-H2O]+

377.10886

175.7

[M+HCOO]-

439.10980

192.7

[M+CH3COO]-

453.12545

215.9

[M+Na-2H]-

415.08627

185.3

[M]+

394.11105

177.3

[M]-

394.11215

177.3

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

Lgd2941

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe