Schembl5743764 (C24H20ClN5O3)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C24H20ClN5O3/c1-2-29-22-17(24(31)27-18-7-8-21(25)28-23(18)29)13-15(14-26-22)10-12-33-20-9-11-30(32)19-6-4-3-5-16(19)20/h3-9,11,13-14H,2,10,12H2,1H3,(H,27,31)

InChIKey

LXKNOEADJMHGJS-UHFFFAOYSA-N

Compound name

5-chloro-2-ethyl-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]+	462.132736	215.9
[M+Na]+	484.114678	225.4
[M-H]-	460.118184	217.5
[M+NH4]+	479.159283	219.6
[M+K]+	500.088618	216.2
[M+H-H2O]+	444.122720	206.1
[M+HCOO]-	506.123661	221.0
[M+CH3COO]-	520.139311	223.6
[M+Na-2H]-	482.100126	221.9
[M]+	461.12491142	214.5
[M]-	461.12600858	214.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

462.132736

215.9

[M+Na]+

484.114678

225.4

[M-H]-

460.118184

217.5

[M+NH4]+

479.159283

219.6

[M+K]+

500.088618

216.2

[M+H-H2O]+

444.122720

206.1

[M+HCOO]-

506.123661

221.0

[M+CH3COO]-

520.139311

223.6

[M+Na-2H]-

482.100126

221.9

[M]+

461.12491142

214.5

[M]-

461.12600858

214.5

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

Schembl5743764

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe