PubChemLite - 767291-07-6 (C31H24N2O6)

Structural Information

Molecular Formula

SMILES

COC1=C(C=C(C=C1)C(=O)OC2=C(C3=CC=CC=C3C=C2)/C=N/NC(=O)C4=CC5=CC=CC=C5C=C4O)OC

InChI

InChI=1S/C31H24N2O6/c1-37-28-14-12-22(17-29(28)38-2)31(36)39-27-13-11-19-7-5-6-10-23(19)25(27)18-32-33-30(35)24-15-20-8-3-4-9-21(20)16-26(24)34/h3-18,34H,1-2H3,(H,33,35)/b32-18+

InChIKey

VAOFWVNTRFUSPQ-KCSSXMTESA-N

Compound name

[1-[(E)-[(3-hydroxynaphthalene-2-carbonyl)hydrazinylidene]methyl]naphthalen-2-yl] 3,4-dimethoxybenzoate

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]+	521.17073	225.2
[M+Na]+	543.15267	230.8
[M-H]-	519.15617	236.3
[M+NH4]+	538.19727	231.1
[M+K]+	559.12661	227.0
[M+H-H2O]+	503.16071	212.1
[M+HCOO]-	565.16165	246.0
[M+CH3COO]-	579.17730	251.6
[M+Na-2H]-	541.13812	228.6
[M]+	520.16290	231.0
[M]-	520.16400	231.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

521.17073

225.2

[M+Na]+

543.15267

230.8

[M-H]-

519.15617

236.3

[M+NH4]+

538.19727

231.1

[M+K]+

559.12661

227.0

[M+H-H2O]+

503.16071

212.1

[M+HCOO]-

565.16165

246.0

[M+CH3COO]-

579.17730

251.6

[M+Na-2H]-

541.13812

228.6

[M]+

520.16290

231.0

[M]-

520.16400

231.0

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

767291-07-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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