PubChemLite - Schembl5768478 (C25H22ClN5O3)

Structural Information

Molecular Formula

SMILES

CCN1C2=C(C=CC(=N2)Cl)N(C(=O)C3=C1N=CC(=C3)CCOC4=CC=[N+](C5=CC=CC=C54)[O-])C

InChI

InChI=1S/C25H22ClN5O3/c1-3-30-23-18(25(32)29(2)20-8-9-22(26)28-24(20)30)14-16(15-27-23)11-13-34-21-10-12-31(33)19-7-5-4-6-17(19)21/h4-10,12,14-15H,3,11,13H2,1-2H3

InChIKey

XUHWUHRAXQJPDB-UHFFFAOYSA-N

Compound name

5-chloro-2-ethyl-9-methyl-13-[2-(1-oxidoquinolin-1-ium-4-yl)oxyethyl]-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one

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]+	476.14838	222.3
[M+Na]+	498.13032	232.5
[M-H]-	474.13382	225.1
[M+NH4]+	493.17492	226.2
[M+K]+	514.10426	223.8
[M+H-H2O]+	458.13836	212.0
[M+HCOO]-	520.13930	228.2
[M+CH3COO]-	534.15495	229.5
[M+Na-2H]-	496.11577	227.2
[M]+	475.14055	222.9
[M]-	475.14165	222.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

476.14838

222.3

[M+Na]+

498.13032

232.5

[M-H]-

474.13382

225.1

[M+NH4]+

493.17492

226.2

[M+K]+

514.10426

223.8

[M+H-H2O]+

458.13836

212.0

[M+HCOO]-

520.13930

228.2

[M+CH3COO]-

534.15495

229.5

[M+Na-2H]-

496.11577

227.2

[M]+

475.14055

222.9

[M]-

475.14165

222.9

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

Schembl5768478

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe