PubChemLite - Acid green 3 (C37H37N2O6S2)

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=CC=C5

InChI

InChI=1S/C37H36N2O6S2/c1-3-38(26-28-10-8-14-35(24-28)46(40,41)42)33-20-16-31(17-21-33)37(30-12-6-5-7-13-30)32-18-22-34(23-19-32)39(4-2)27-29-11-9-15-36(25-29)47(43,44)45/h5-25H,3-4,26-27H2,1-2H3,(H-,40,41,42,43,44,45)/p+1

InChIKey

SRRJCDUOSQWHGS-UHFFFAOYSA-O

Compound name

ethyl-[4-[[4-[ethyl-[(3-sulfophenyl)methyl]amino]phenyl]-phenylmethylidene]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]+	670.21658	257.0
[M+Na]+	692.19852	255.7
[M-H]-	668.20202	268.7
[M+NH4]+	687.24312	253.8
[M+K]+	708.17246	244.2
[M+H-H2O]+	652.20656	246.7
[M+HCOO]-	714.20750	262.8
[M+CH3COO]-	728.22315	261.5
[M+Na-2H]-	690.18397	260.9
[M]+	669.20875	256.2
[M]-	669.20985	256.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

670.21658

257.0

[M+Na]+

692.19852

255.7

[M-H]-

668.20202

268.7

[M+NH4]+

687.24312

253.8

[M+K]+

708.17246

244.2

[M+H-H2O]+

652.20656

246.7

[M+HCOO]-

714.20750

262.8

[M+CH3COO]-

728.22315

261.5

[M+Na-2H]-

690.18397

260.9

[M]+

669.20875

256.2

[M]-

669.20985

256.2

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

Acid green 3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe