PubChemLite - Chembl106099 (C27H35ClN4O3)

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)Cl

InChI

InChI=1S/C27H35ClN4O3/c1-19-9-16-32(34)20(2)24(19)26(33)30-17-12-27(3,13-18-30)31-14-10-22(11-15-31)25(29-35-4)21-5-7-23(28)8-6-21/h5-9,16,22H,10-15,17-18H2,1-4H3/b29-25+

InChIKey

MIEXWOFJBWQLLQ-XLVZBRSZSA-N

Compound name

[4-[4-[(Z)-C-(4-chlorophenyl)-N-methoxycarbonimidoyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-(2,4-dimethyl-1-oxidopyridin-1-ium-3-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]+	499.24706	224.7
[M+Na]+	521.22900	226.1
[M-H]-	497.23250	230.9
[M+NH4]+	516.27360	228.3
[M+K]+	537.20294	215.5
[M+H-H2O]+	481.23704	215.7
[M+HCOO]-	543.23798	229.8
[M+CH3COO]-	557.25363	235.0
[M+Na-2H]-	519.21445	222.0
[M]+	498.23923	219.0
[M]-	498.24033	219.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

499.24706

224.7

[M+Na]+

521.22900

226.1

[M-H]-

497.23250

230.9

[M+NH4]+

516.27360

228.3

[M+K]+

537.20294

215.5

[M+H-H2O]+

481.23704

215.7

[M+HCOO]-

543.23798

229.8

[M+CH3COO]-

557.25363

235.0

[M+Na-2H]-

519.21445

222.0

[M]+

498.23923

219.0

[M]-

498.24033

219.0

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

Chembl106099

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe