PubChemLite - Nsc624431 (C33H25N3O6)

Structural Information

Molecular Formula

SMILES

COC1=CC(=CC(=C1OC)OC)/C=C(/C2=NC3=C(N2)C4=C(C=C3)C(=O)C5=CC=CC=C5C4=O)\NC(=O)C6=CC=CC=C6

InChI

InChI=1S/C33H25N3O6/c1-40-25-16-18(17-26(41-2)31(25)42-3)15-24(35-33(39)19-9-5-4-6-10-19)32-34-23-14-13-22-27(28(23)36-32)30(38)21-12-8-7-11-20(21)29(22)37/h4-17H,1-3H3,(H,34,36)(H,35,39)/b24-15-

InChIKey

UTXKAEJVXOAKIN-IWIPYMOSSA-N

Compound name

N-[(Z)-1-(6,11-dioxo-1H-naphtho[2,3-e]benzimidazol-2-yl)-2-(3,4,5-trimethoxyphenyl)ethenyl]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]+	560.18158	234.8
[M+Na]+	582.16352	241.2
[M-H]-	558.16702	243.6
[M+NH4]+	577.20812	238.8
[M+K]+	598.13746	235.1
[M+H-H2O]+	542.17156	222.2
[M+HCOO]-	604.17250	248.8
[M+CH3COO]-	618.18815	240.5
[M+Na-2H]-	580.14897	234.2
[M]+	559.17375	239.5
[M]-	559.17485	239.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

560.18158

234.8

[M+Na]+

582.16352

241.2

[M-H]-

558.16702

243.6

[M+NH4]+

577.20812

238.8

[M+K]+

598.13746

235.1

[M+H-H2O]+

542.17156

222.2

[M+HCOO]-

604.17250

248.8

[M+CH3COO]-

618.18815

240.5

[M+Na-2H]-

580.14897

234.2

[M]+

559.17375

239.5

[M]-

559.17485

239.5

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

Nsc624431

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe