PubChemLite - Chembl556314 (C31H38N4O2)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=[N+](C=C1)[O-])C)C(=O)N2CCC(CC2)(C)N3CCC(CC3)N(C4=CC=CC=C4)C5=CC=CC=C5

InChI

InChI=1S/C31H38N4O2/c1-24-14-21-34(37)25(2)29(24)30(36)32-22-17-31(3,18-23-32)33-19-15-28(16-20-33)35(26-10-6-4-7-11-26)27-12-8-5-9-13-27/h4-14,21,28H,15-20,22-23H2,1-3H3

InChIKey

KFDHCUNXEPNTLZ-UHFFFAOYSA-N

Compound name

(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)-[4-methyl-4-[4-(N-phenylanilino)piperidin-1-yl]piperidin-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]+	499.30675	227.2
[M+Na]+	521.28869	226.2
[M-H]-	497.29219	235.8
[M+NH4]+	516.33329	228.7
[M+K]+	537.26263	215.1
[M+H-H2O]+	481.29673	215.2
[M+HCOO]-	543.29767	236.0
[M+CH3COO]-	557.31332	237.5
[M+Na-2H]-	519.27414	225.5
[M]+	498.29892	216.4
[M]-	498.30002	216.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

499.30675

227.2

[M+Na]+

521.28869

226.2

[M-H]-

497.29219

235.8

[M+NH4]+

516.33329

228.7

[M+K]+

537.26263

215.1

[M+H-H2O]+

481.29673

215.2

[M+HCOO]-

543.29767

236.0

[M+CH3COO]-

557.31332

237.5

[M+Na-2H]-

519.27414

225.5

[M]+

498.29892

216.4

[M]-

498.30002

216.4

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

Chembl556314

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe