PubChemLite - Chembl59358 (C35H46N4O5)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=[N+](C=C1)[O-])C)C(=O)N2CCC(CC2)(C)N3CCC(CC3)N(CC4=CC(=C(C(=C4)OC)OC)OC)C5=CC=CC=C5

InChI

InChI=1S/C35H46N4O5/c1-25-12-19-39(41)26(2)32(25)34(40)36-20-15-35(3,16-21-36)37-17-13-29(14-18-37)38(28-10-8-7-9-11-28)24-27-22-30(42-4)33(44-6)31(23-27)43-5/h7-12,19,22-23,29H,13-18,20-21,24H2,1-6H3

InChIKey

XNIKKAIOXIWPDI-UHFFFAOYSA-N

Compound name

(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)-[4-methyl-4-[4-[N-[(3,4,5-trimethoxyphenyl)methyl]anilino]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]+	603.35408	253.1
[M+Na]+	625.33602	251.8
[M-H]-	601.33952	262.1
[M+NH4]+	620.38062	250.7
[M+K]+	641.30996	242.9
[M+H-H2O]+	585.34406	240.6
[M+HCOO]-	647.34500	260.6
[M+CH3COO]-	661.36065	258.5
[M+Na-2H]-	623.32147	248.7
[M]+	602.34625	248.6
[M]-	602.34735	248.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

603.35408

253.1

[M+Na]+

625.33602

251.8

[M-H]-

601.33952

262.1

[M+NH4]+

620.38062

250.7

[M+K]+

641.30996

242.9

[M+H-H2O]+

585.34406

240.6

[M+HCOO]-

647.34500

260.6

[M+CH3COO]-

661.36065

258.5

[M+Na-2H]-

623.32147

248.7

[M]+

602.34625

248.6

[M]-

602.34735

248.6

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

Chembl59358

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe