PubChemLite - Nsc659397 (C28H25ClN4O4)

Structural Information

Molecular Formula

SMILES

CN(C1=C2C=CC(=CC2=NC=C1)Cl)NC(=O)/C(=C/C3=CC(=C(C=C3)OC)OC)/NC(=O)C4=CC=CC=C4

InChI

InChI=1S/C28H25ClN4O4/c1-33(24-13-14-30-22-17-20(29)10-11-21(22)24)32-28(35)23(31-27(34)19-7-5-4-6-8-19)15-18-9-12-25(36-2)26(16-18)37-3/h4-17H,1-3H3,(H,31,34)(H,32,35)/b23-15-

InChIKey

IVEJNJGPDVKCDI-HAHDFKILSA-N

Compound name

N-[(Z)-3-[2-(7-chloroquinolin-4-yl)-2-methylhydrazinyl]-1-(3,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide

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]+	517.16371	222.6
[M+Na]+	539.14565	226.5
[M-H]-	515.14915	232.2
[M+NH4]+	534.19025	227.8
[M+K]+	555.11959	221.9
[M+H-H2O]+	499.15369	210.8
[M+HCOO]-	561.15463	238.9
[M+CH3COO]-	575.17028	253.2
[M+Na-2H]-	537.13110	223.9
[M]+	516.15588	227.8
[M]-	516.15698	227.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

517.16371

222.6

[M+Na]+

539.14565

226.5

[M-H]-

515.14915

232.2

[M+NH4]+

534.19025

227.8

[M+K]+

555.11959

221.9

[M+H-H2O]+

499.15369

210.8

[M+HCOO]-

561.15463

238.9

[M+CH3COO]-

575.17028

253.2

[M+Na-2H]-

537.13110

223.9

[M]+

516.15588

227.8

[M]-

516.15698

227.8

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

Nsc659397

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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