PubChemLite - Dtxsid3063754 (C33H27ClN4O6)

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(=C(C=C5OC)Cl)OC)O

InChI

InChI=1S/C33H27ClN4O6/c1-42-27-14-13-20(32(40)35-21-10-5-4-6-11-21)16-26(27)37-38-30-22-12-8-7-9-19(22)15-23(31(30)39)33(41)36-25-18-28(43-2)24(34)17-29(25)44-3/h4-18,39H,1-3H3,(H,35,40)(H,36,41)

InChIKey

HEKSHDRHZRCZBN-UHFFFAOYSA-N

Compound name

N-(4-chloro-2,5-dimethoxyphenyl)-3-hydroxy-4-[[2-methoxy-5-(phenylcarbamoyl)phenyl]diazenyl]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]+	611.16918	246.3
[M+Na]+	633.15112	251.2
[M-H]-	609.15462	260.5
[M+NH4]+	628.19572	248.7
[M+K]+	649.12506	248.0
[M+H-H2O]+	593.15916	232.7
[M+HCOO]-	655.16010	265.8
[M+CH3COO]-	669.17575	274.1
[M+Na-2H]-	631.13657	247.5
[M]+	610.16135	254.6
[M]-	610.16245	254.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

611.16918

246.3

[M+Na]+

633.15112

251.2

[M-H]-

609.15462

260.5

[M+NH4]+

628.19572

248.7

[M+K]+

649.12506

248.0

[M+H-H2O]+

593.15916

232.7

[M+HCOO]-

655.16010

265.8

[M+CH3COO]-

669.17575

274.1

[M+Na-2H]-

631.13657

247.5

[M]+

610.16135

254.6

[M]-

610.16245

254.6

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

Dtxsid3063754

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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