PubChemLite - 767335-77-3 (C28H23N3O6)

Structural Information

Molecular Formula

SMILES

COC1=C(C=C(C=C1)C(=O)OC2=C(C3=CC=CC=C3C=C2)/C=N/NC(=O)C(=O)NC4=CC=CC=C4)OC

InChI

InChI=1S/C28H23N3O6/c1-35-24-15-13-19(16-25(24)36-2)28(34)37-23-14-12-18-8-6-7-11-21(18)22(23)17-29-31-27(33)26(32)30-20-9-4-3-5-10-20/h3-17H,1-2H3,(H,30,32)(H,31,33)/b29-17+

InChIKey

JBOYHGVGQZRRSW-STBIYBPSSA-N

Compound name

[1-[(E)-[(2-anilino-2-oxoacetyl)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]+	498.16598	217.5
[M+Na]+	520.14792	220.7
[M-H]-	496.15142	228.5
[M+NH4]+	515.19252	223.6
[M+K]+	536.12186	218.3
[M+H-H2O]+	480.15596	205.1
[M+HCOO]-	542.15690	240.8
[M+CH3COO]-	556.17255	249.2
[M+Na-2H]-	518.13337	220.2
[M]+	497.15815	221.7
[M]-	497.15925	221.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

498.16598

217.5

[M+Na]+

520.14792

220.7

[M-H]-

496.15142

228.5

[M+NH4]+

515.19252

223.6

[M+K]+

536.12186

218.3

[M+H-H2O]+

480.15596

205.1

[M+HCOO]-

542.15690

240.8

[M+CH3COO]-

556.17255

249.2

[M+Na-2H]-

518.13337

220.2

[M]+

497.15815

221.7

[M]-

497.15925

221.7

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

767335-77-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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