PubChemLite - Azocarmine g (C28H20N3O6S2)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)[N+]2=C3C=C(C4=C(C3=NC5=CC=CC=C52)C=CC(=C4)S(=O)(=O)O)NC6=CC=C(C=C6)S(=O)(=O)O

InChI

InChI=1S/C28H19N3O6S2/c32-38(33,34)20-12-10-18(11-13-20)29-25-17-27-28(22-15-14-21(16-23(22)25)39(35,36)37)30-24-8-4-5-9-26(24)31(27)19-6-2-1-3-7-19/h1-17H,(H2,32,33,34,35,36,37)/p+1

InChIKey

IBIWIZFYQXMEJP-UHFFFAOYSA-O

Compound name

7-phenyl-5-(4-sulfoanilino)benzo[a]phenazin-7-ium-3-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]+	559.08663	224.8
[M+Na]+	581.06857	232.2
[M-H]-	557.07207	231.2
[M+NH4]+	576.11317	226.8
[M+K]+	597.04251	219.6
[M+H-H2O]+	541.07661	217.0
[M+HCOO]-	603.07755	229.3
[M+CH3COO]-	617.09320	237.6
[M+Na-2H]-	579.05402	239.3
[M]+	558.07880	228.0
[M]-	558.07990	228.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

559.08663

224.8

[M+Na]+

581.06857

232.2

[M-H]-

557.07207

231.2

[M+NH4]+

576.11317

226.8

[M+K]+

597.04251

219.6

[M+H-H2O]+

541.07661

217.0

[M+HCOO]-

603.07755

229.3

[M+CH3COO]-

617.09320

237.6

[M+Na-2H]-

579.05402

239.3

[M]+

558.07880

228.0

[M]-

558.07990

228.0

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

Azocarmine g

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe