PubChemLite - Chembl106813 (C28H35F3N4O4)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=[N+](C=C1)[O-])C)C(=O)N2CCC(CC2)(C)N3CCC(CC3)/C(=N/OC)/C4=CC=C(C=C4)OC(F)(F)F

InChI

InChI=1S/C28H35F3N4O4/c1-19-9-16-35(37)20(2)24(19)26(36)33-17-12-27(3,13-18-33)34-14-10-22(11-15-34)25(32-38-4)21-5-7-23(8-6-21)39-28(29,30)31/h5-9,16,22H,10-15,17-18H2,1-4H3/b32-25+

InChIKey

YQCLAYRIYWYIKH-WGPBWIAQSA-N

Compound name

(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)-[4-[4-[(Z)-N-methoxy-C-[4-(trifluoromethoxy)phenyl]carbonimidoyl]piperidin-1-yl]-4-methylpiperidin-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]+	549.26833	233.9
[M+Na]+	571.25027	235.0
[M-H]-	547.25377	236.7
[M+NH4]+	566.29487	234.5
[M+K]+	587.22421	225.1
[M+H-H2O]+	531.25831	222.3
[M+HCOO]-	593.25925	238.7
[M+CH3COO]-	607.27490	244.0
[M+Na-2H]-	569.23572	231.8
[M]+	548.26050	224.0
[M]-	548.26160	224.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

549.26833

233.9

[M+Na]+

571.25027

235.0

[M-H]-

547.25377

236.7

[M+NH4]+

566.29487

234.5

[M+K]+

587.22421

225.1

[M+H-H2O]+

531.25831

222.3

[M+HCOO]-

593.25925

238.7

[M+CH3COO]-

607.27490

244.0

[M+Na-2H]-

569.23572

231.8

[M]+

548.26050

224.0

[M]-

548.26160

224.0

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

Chembl106813

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe