PubChemLite - Chembl107999 (C28H37FN4O3)

Structural Information

Molecular Formula

SMILES

CCO/N=C(/C1CCN(CC1)C2(CCN(CC2)C(=O)C3=C(C=C[N+](=C3C)[O-])C)C)\C4=CC=C(C=C4)F

InChI

InChI=1S/C28H37FN4O3/c1-5-36-30-26(22-6-8-24(29)9-7-22)23-11-15-32(16-12-23)28(4)13-18-31(19-14-28)27(34)25-20(2)10-17-33(35)21(25)3/h6-10,17,23H,5,11-16,18-19H2,1-4H3/b30-26+

InChIKey

RKBTUANFFZVZKX-URGPHPNLSA-N

Compound name

(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)-[4-[4-[(Z)-N-ethoxy-C-(4-fluorophenyl)carbonimidoyl]piperidin-1-yl]-4-methylpiperidin-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]+	497.29225	225.9
[M+Na]+	519.27419	226.7
[M-H]-	495.27769	231.1
[M+NH4]+	514.31879	228.7
[M+K]+	535.24813	216.3
[M+H-H2O]+	479.28223	215.5
[M+HCOO]-	541.28317	234.3
[M+CH3COO]-	555.29882	237.0
[M+Na-2H]-	517.25964	222.8
[M]+	496.28442	217.3
[M]-	496.28552	217.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

497.29225

225.9

[M+Na]+

519.27419

226.7

[M-H]-

495.27769

231.1

[M+NH4]+

514.31879

228.7

[M+K]+

535.24813

216.3

[M+H-H2O]+

479.28223

215.5

[M+HCOO]-

541.28317

234.3

[M+CH3COO]-

555.29882

237.0

[M+Na-2H]-

517.25964

222.8

[M]+

496.28442

217.3

[M]-

496.28552

217.3

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

Chembl107999

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe