PubChemLite - Schembl6697748 (C27H32ClN3O5)

Structural Information

Molecular Formula

SMILES

COCCOCCN1C=C(C(=O)C2=C1C=CC(=C2)CN3CCOCC3)C(=O)NCC4=CC=C(C=C4)Cl

InChI

InChI=1S/C27H32ClN3O5/c1-34-14-15-36-13-10-31-19-24(27(33)29-17-20-2-5-22(28)6-3-20)26(32)23-16-21(4-7-25(23)31)18-30-8-11-35-12-9-30/h2-7,16,19H,8-15,17-18H2,1H3,(H,29,33)

InChIKey

JPCMMLCODHGOIF-UHFFFAOYSA-N

Compound name

N-[(4-chlorophenyl)methyl]-1-[2-(2-methoxyethoxy)ethyl]-6-(morpholin-4-ylmethyl)-4-oxoquinoline-3-carboxamide

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]+	514.21034	224.8
[M+Na]+	536.19228	228.8
[M-H]-	512.19578	231.5
[M+NH4]+	531.23688	227.6
[M+K]+	552.16622	223.8
[M+H-H2O]+	496.20032	211.8
[M+HCOO]-	558.20126	234.0
[M+CH3COO]-	572.21691	244.6
[M+Na-2H]-	534.17773	224.6
[M]+	513.20251	229.9
[M]-	513.20361	229.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

514.21034

224.8

[M+Na]+

536.19228

228.8

[M-H]-

512.19578

231.5

[M+NH4]+

531.23688

227.6

[M+K]+

552.16622

223.8

[M+H-H2O]+

496.20032

211.8

[M+HCOO]-

558.20126

234.0

[M+CH3COO]-

572.21691

244.6

[M+Na-2H]-

534.17773

224.6

[M]+

513.20251

229.9

[M]-

513.20361

229.9

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

Schembl6697748

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe