PubChemLite - Chembl106098 (C27H35BrN4O3)

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)Br

InChI

InChI=1S/C27H35BrN4O3/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

UIJWAUWNFOKGHC-XLVZBRSZSA-N

Compound name

[4-[4-[(Z)-C-(4-bromophenyl)-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]+	543.19658	226.1
[M+Na]+	565.17852	229.5
[M-H]-	541.18202	234.9
[M+NH4]+	560.22312	231.6
[M+K]+	581.15246	213.2
[M+H-H2O]+	525.18656	224.2
[M+HCOO]-	587.18750	234.2
[M+CH3COO]-	601.20315	237.9
[M+Na-2H]-	563.16397	225.2
[M]+	542.18875	238.0
[M]-	542.18985	238.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

543.19658

226.1

[M+Na]+

565.17852

229.5

[M-H]-

541.18202

234.9

[M+NH4]+

560.22312

231.6

[M+K]+

581.15246

213.2

[M+H-H2O]+

525.18656

224.2

[M+HCOO]-

587.18750

234.2

[M+CH3COO]-

601.20315

237.9

[M+Na-2H]-

563.16397

225.2

[M]+

542.18875

238.0

[M]-

542.18985

238.0

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

Chembl106098

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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