PubChemLite - Erie yellow (C30H32N4O8S2)

Structural Information

Molecular Formula

SMILES

CCOC1=CC=C(C=C1)N=NC2C=CC(C(=C2)S(=O)(=O)O)/C=C/C3C=CC(C=C3S(=O)(=O)O)N=NC4=CC=C(C=C4)OCC

InChI

InChI=1S/C30H32N4O8S2/c1-3-41-27-15-11-23(12-16-27)31-33-25-9-7-21(29(19-25)43(35,36)37)5-6-22-8-10-26(20-30(22)44(38,39)40)34-32-24-13-17-28(18-14-24)42-4-2/h5-22,25-26H,3-4H2,1-2H3,(H,35,36,37)(H,38,39,40)/b6-5+,33-31?,34-32?

InChIKey

MPZUUZHEKZVOHL-XSDYUOFFSA-N

Compound name

3-[(4-ethoxyphenyl)diazenyl]-6-[(E)-2-[4-[(4-ethoxyphenyl)diazenyl]-2-sulfocyclohexa-2,5-dien-1-yl]ethenyl]cyclohexa-1,4-diene-1-sulfonic acid

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]+	641.17342	247.9
[M+Na]+	663.15536	249.4
[M-H]-	639.15886	259.8
[M+NH4]+	658.19996	247.8
[M+K]+	679.12930	244.7
[M+H-H2O]+	623.16340	234.9
[M+HCOO]-	685.16434	261.7
[M+CH3COO]-	699.17999	272.3
[M+Na-2H]-	661.14081	253.5
[M]+	640.16559	254.1
[M]-	640.16669	254.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

641.17342

247.9

[M+Na]+

663.15536

249.4

[M-H]-

639.15886

259.8

[M+NH4]+

658.19996

247.8

[M+K]+

679.12930

244.7

[M+H-H2O]+

623.16340

234.9

[M+HCOO]-

685.16434

261.7

[M+CH3COO]-

699.17999

272.3

[M+Na-2H]-

661.14081

253.5

[M]+

640.16559

254.1

[M]-

640.16669

254.1

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

Erie yellow

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe