PubChemLite - 1799788-94-5 (C24H23F4N5O4)

Structural Information

Molecular Formula

SMILES

CN1C=C(N=C1)C2=CC(=C(N=C2)O[C@H]3CCN(C[C@H]3F)C(=O)CC4=CC=C(C=C4)OC(F)(F)F)C(=O)N

InChI

InChI=1S/C24H23F4N5O4/c1-32-12-19(31-13-32)15-9-17(22(29)35)23(30-10-15)36-20-6-7-33(11-18(20)25)21(34)8-14-2-4-16(5-3-14)37-24(26,27)28/h2-5,9-10,12-13,18,20H,6-8,11H2,1H3,(H2,29,35)/t18-,20+/m1/s1

InChIKey

XJIIVPVOGYFVME-QUCCMNQESA-N

Compound name

2-[(3R,4S)-3-fluoro-1-[2-[4-(trifluoromethoxy)phenyl]acetyl]piperidin-4-yl]oxy-5-(1-methylimidazol-4-yl)pyridine-3-carboxamide

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]+	522.17592	220.8
[M+Na]+	544.15786	226.4
[M-H]-	520.16136	223.1
[M+NH4]+	539.20246	221.6
[M+K]+	560.13180	220.1
[M+H-H2O]+	504.16590	205.0
[M+HCOO]-	566.16684	228.8
[M+CH3COO]-	580.18249	245.2
[M+Na-2H]-	542.14331	215.2
[M]+	521.16809	215.6
[M]-	521.16919	215.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

522.17592

220.8

[M+Na]+

544.15786

226.4

[M-H]-

520.16136

223.1

[M+NH4]+

539.20246

221.6

[M+K]+

560.13180

220.1

[M+H-H2O]+

504.16590

205.0

[M+HCOO]-

566.16684

228.8

[M+CH3COO]-

580.18249

245.2

[M+Na-2H]-

542.14331

215.2

[M]+

521.16809

215.6

[M]-

521.16919

215.6

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

1799788-94-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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