PubChemLite - 68227-35-0 (C34H30N8O6)

Structural Information

Molecular Formula

SMILES

COC1=CC=CC=C1N=NC2=CC(=C(C=C2)N=NC3=CC(=C(C=C3O)O)N=NC4=C(C=C(C=C4)N=NC5=CC=CC=C5OC)OC)OC

InChI

InChI=1S/C34H30N8O6/c1-45-31-11-7-5-9-23(31)37-35-21-13-15-25(33(17-21)47-3)39-41-27-19-28(30(44)20-29(27)43)42-40-26-16-14-22(18-34(26)48-4)36-38-24-10-6-8-12-32(24)46-2/h5-20,43-44H,1-4H3

InChIKey

CDXNVAGJZXDFTH-UHFFFAOYSA-N

Compound name

4,6-bis[[2-methoxy-4-[(2-methoxyphenyl)diazenyl]phenyl]diazenyl]benzene-1,3-diol

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]+	647.23608	254.5
[M+Na]+	669.21802	258.2
[M-H]-	645.22152	276.6
[M+NH4]+	664.26262	255.2
[M+K]+	685.19196	258.7
[M+H-H2O]+	629.22606	235.9
[M+HCOO]-	691.22700	291.1
[M+CH3COO]-	705.24265	299.7
[M+Na-2H]-	667.20347	260.8
[M]+	646.22825	264.7
[M]-	646.22935	264.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

647.23608

254.5

[M+Na]+

669.21802

258.2

[M-H]-

645.22152

276.6

[M+NH4]+

664.26262

255.2

[M+K]+

685.19196

258.7

[M+H-H2O]+

629.22606

235.9

[M+HCOO]-

691.22700

291.1

[M+CH3COO]-

705.24265

299.7

[M+Na-2H]-

667.20347

260.8

[M]+

646.22825

264.7

[M]-

646.22935

264.7

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

68227-35-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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