PubChemLite - Pat-1251 (C18H17F4N3O3)

Structural Information

Molecular Formula

SMILES

C1[C@H]([C@@H](CN1C(=O)C2=CC(=CC=C2)OC3=CC(=CC(=N3)C(F)(F)F)CN)F)O

InChI

InChI=1S/C18H17F4N3O3/c19-13-8-25(9-14(13)26)17(27)11-2-1-3-12(6-11)28-16-5-10(7-23)4-15(24-16)18(20,21)22/h1-6,13-14,26H,7-9,23H2/t13-,14-/m1/s1

InChIKey

ODGXXYXJORZPHE-ZIAGYGMSSA-N

Compound name

[3-[4-(aminomethyl)-6-(trifluoromethyl)pyridin-2-yl]oxyphenyl]-[(3R,4R)-3-fluoro-4-hydroxypyrrolidin-1-yl]methanone

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]+	400.12788	189.4
[M+Na]+	422.10982	196.9
[M-H]-	398.11332	190.2
[M+NH4]+	417.15442	198.2
[M+K]+	438.08376	191.0
[M+H-H2O]+	382.11786	176.9
[M+HCOO]-	444.11880	201.7
[M+CH3COO]-	458.13445	220.0
[M+Na-2H]-	420.09527	186.4
[M]+	399.12005	182.7
[M]-	399.12115	182.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

400.12788

189.4

[M+Na]+

422.10982

196.9

[M-H]-

398.11332

190.2

[M+NH4]+

417.15442

198.2

[M+K]+

438.08376

191.0

[M+H-H2O]+

382.11786

176.9

[M+HCOO]-

444.11880

201.7

[M+CH3COO]-

458.13445

220.0

[M+Na-2H]-

420.09527

186.4

[M]+

399.12005

182.7

[M]-

399.12115

182.7

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

Pat-1251

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe