PubChemLite - Dtxsid0064331 (C31H24N4O4)

Structural Information

Molecular Formula

SMILES

COC1=C(C=C(C=C1)C(=O)NC2=CC=CC=C2)N=NC3=C(C(=CC4=CC=CC=C43)C(=O)NC5=CC=CC=C5)O

InChI

InChI=1S/C31H24N4O4/c1-39-27-17-16-21(30(37)32-22-11-4-2-5-12-22)19-26(27)34-35-28-24-15-9-8-10-20(24)18-25(29(28)36)31(38)33-23-13-6-3-7-14-23/h2-19,36H,1H3,(H,32,37)(H,33,38)

InChIKey

JBJBSAHNMRBDSH-UHFFFAOYSA-N

Compound name

3-hydroxy-4-[[2-methoxy-5-(phenylcarbamoyl)phenyl]diazenyl]-N-phenylnaphthalene-2-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]+	517.18703	222.4
[M+Na]+	539.16897	225.7
[M-H]-	515.17247	236.2
[M+NH4]+	534.21357	227.1
[M+K]+	555.14291	221.2
[M+H-H2O]+	499.17701	208.6
[M+HCOO]-	561.17795	246.8
[M+CH3COO]-	575.19360	229.4
[M+Na-2H]-	537.15442	226.8
[M]+	516.17920	223.2
[M]-	516.18030	223.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

517.18703

222.4

[M+Na]+

539.16897

225.7

[M-H]-

515.17247

236.2

[M+NH4]+

534.21357

227.1

[M+K]+

555.14291

221.2

[M+H-H2O]+

499.17701

208.6

[M+HCOO]-

561.17795

246.8

[M+CH3COO]-

575.19360

229.4

[M+Na-2H]-

537.15442

226.8

[M]+

516.17920

223.2

[M]-

516.18030

223.2

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

Dtxsid0064331

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe