PubChemLite - Chembl317644 (C27H35BrN4O3)

Structural Information

Molecular Formula

SMILES

CCO/N=C(/C1CCN(CC1)C2(CCN(CC2)C(=O)C3=C(C=CC=[N+]3[O-])C)C)\C4=CC=C(C=C4)Br

InChI

InChI=1S/C27H35BrN4O3/c1-4-35-29-24(21-7-9-23(28)10-8-21)22-11-16-31(17-12-22)27(3)13-18-30(19-14-27)26(33)25-20(2)6-5-15-32(25)34/h5-10,15,22H,4,11-14,16-19H2,1-3H3/b29-24+

InChIKey

HSAKOKPUPOVOFH-RMLRFSFXSA-N

Compound name

[4-[4-[(Z)-C-(4-bromophenyl)-N-ethoxycarbonimidoyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-(3-methyl-1-oxidopyridin-1-ium-2-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	226.0
[M+Na]+	565.17852	228.5
[M-H]-	541.18202	234.5
[M+NH4]+	560.22312	231.2
[M+K]+	581.15246	212.3
[M+H-H2O]+	525.18656	223.9
[M+HCOO]-	587.18750	234.1
[M+CH3COO]-	601.20315	236.7
[M+Na-2H]-	563.16397	225.6
[M]+	542.18875	237.5
[M]-	542.18985	237.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

543.19658

226.0

[M+Na]+

565.17852

228.5

[M-H]-

541.18202

234.5

[M+NH4]+

560.22312

231.2

[M+K]+

581.15246

212.3

[M+H-H2O]+

525.18656

223.9

[M+HCOO]-

587.18750

234.1

[M+CH3COO]-

601.20315

236.7

[M+Na-2H]-

563.16397

225.6

[M]+

542.18875

237.5

[M]-

542.18985

237.5

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

Chembl317644

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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