PubChemLite - 4-((5-(anilino)carbonyl-2-methoxyphenyl)azo)-3-hydroxy-n-(3-nitrophenyl)naphthalene-2-carboxamide (C31H23N5O6)

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)[N+](=O)[O-])O

InChI

InChI=1S/C31H23N5O6/c1-42-27-15-14-20(30(38)32-21-9-3-2-4-10-21)17-26(27)34-35-28-24-13-6-5-8-19(24)16-25(29(28)37)31(39)33-22-11-7-12-23(18-22)36(40)41/h2-18,37H,1H3,(H,32,38)(H,33,39)

InChIKey

GLZGTQYOWXFUNZ-UHFFFAOYSA-N

Compound name

3-hydroxy-4-[[2-methoxy-5-(phenylcarbamoyl)phenyl]diazenyl]-N-(3-nitrophenyl)naphthalene-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]+	562.17214	228.1
[M+Na]+	584.15408	228.5
[M-H]-	560.15758	241.4
[M+NH4]+	579.19868	229.4
[M+K]+	600.12802	221.5
[M+H-H2O]+	544.16212	217.8
[M+HCOO]-	606.16306	252.5
[M+CH3COO]-	620.17871	258.9
[M+Na-2H]-	582.13953	234.3
[M]+	561.16431	227.5
[M]-	561.16541	227.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

562.17214

228.1

[M+Na]+

584.15408

228.5

[M-H]-

560.15758

241.4

[M+NH4]+

579.19868

229.4

[M+K]+

600.12802

221.5

[M+H-H2O]+

544.16212

217.8

[M+HCOO]-

606.16306

252.5

[M+CH3COO]-

620.17871

258.9

[M+Na-2H]-

582.13953

234.3

[M]+

561.16431

227.5

[M]-

561.16541

227.5

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

4-((5-(anilino)carbonyl-2-methoxyphenyl)azo)-3-hydroxy-n-(3-nitrophenyl)naphthalene-2-carboxamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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