PubChemLite - Schembl5746056 (C25H22ClN5O3)

Structural Information

Molecular Formula

SMILES

CCN1C2=C(C=C(C=N2)CCOC3=CC=CC4=C3C=CC=[N+]4[O-])C(=O)NC5=C1N=C(C=C5C)Cl

InChI

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

InChIKey

IEJVKJCCXCYHJL-UHFFFAOYSA-N

Compound name

5-chloro-2-ethyl-7-methyl-13-[2-(1-oxidoquinolin-1-ium-5-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	221.7
[M+Na]+	498.13032	231.5
[M-H]-	474.13382	223.4
[M+NH4]+	493.17492	225.1
[M+K]+	514.10426	222.4
[M+H-H2O]+	458.13836	211.9
[M+HCOO]-	520.13930	226.4
[M+CH3COO]-	534.15495	227.3
[M+Na-2H]-	496.11577	226.5
[M]+	475.14055	220.9
[M]-	475.14165	220.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

476.14838

221.7

[M+Na]+

498.13032

231.5

[M-H]-

474.13382

223.4

[M+NH4]+

493.17492

225.1

[M+K]+

514.10426

222.4

[M+H-H2O]+

458.13836

211.9

[M+HCOO]-

520.13930

226.4

[M+CH3COO]-

534.15495

227.3

[M+Na-2H]-

496.11577

226.5

[M]+

475.14055

220.9

[M]-

475.14165

220.9

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

Schembl5746056

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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