PubChemLite - Acid green 5(1+) (C37H37N2O9S3)

Structural Information

Molecular Formula

SMILES

CCN(CC1=CC(=CC=C1)S(=O)(=O)O)C2=CC=C(C=C2)C(=C3C=CC(=[N+](CC)CC4=CC(=CC=C4)S(=O)(=O)O)C=C3)C5=CC=C(C=C5)S(=O)(=O)O

InChI

InChI=1S/C37H36N2O9S3/c1-3-38(25-27-7-5-9-35(23-27)50(43,44)45)32-17-11-29(12-18-32)37(31-15-21-34(22-16-31)49(40,41)42)30-13-19-33(20-14-30)39(4-2)26-28-8-6-10-36(24-28)51(46,47)48/h5-24H,3-4,25-26H2,1-2H3,(H2-,40,41,42,43,44,45,46,47,48)/p+1

InChIKey

FVGANPIKNNCIKX-UHFFFAOYSA-O

Compound name

ethyl-[4-[[4-[ethyl-[(3-sulfophenyl)methyl]amino]phenyl]-(4-sulfophenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]-[(3-sulfophenyl)methyl]azanium

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]+	750.17342	263.5
[M+Na]+	772.15536	260.1
[M-H]-	748.15886	271.7
[M+NH4]+	767.19996	255.9
[M+K]+	788.12930	249.4
[M+H-H2O]+	732.16340	254.0
[M+HCOO]-	794.16434	262.3
[M+CH3COO]-	808.17999	268.7
[M+Na-2H]-	770.14081	273.0
[M]+	749.16559	262.2
[M]-	749.16669	262.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

750.17342

263.5

[M+Na]+

772.15536

260.1

[M-H]-

748.15886

271.7

[M+NH4]+

767.19996

255.9

[M+K]+

788.12930

249.4

[M+H-H2O]+

732.16340

254.0

[M+HCOO]-

794.16434

262.3

[M+CH3COO]-

808.17999

268.7

[M+Na-2H]-

770.14081

273.0

[M]+

749.16559

262.2

[M]-

749.16669

262.2

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

Acid green 5(1+)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe