PubChemLite - 2-anthracenesulfonic acid, 1-amino-4-[(3-amino-4-sulfophenyl)amino]-9,10-dihydro-9,10-dioxo- (C20H15N3O8S2)

Structural Information

Molecular Formula

SMILES

C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=C(C=C3NC4=CC(=C(C=C4)S(=O)(=O)O)N)S(=O)(=O)O)N

InChI

InChI=1S/C20H15N3O8S2/c21-12-7-9(5-6-14(12)32(26,27)28)23-13-8-15(33(29,30)31)18(22)17-16(13)19(24)10-3-1-2-4-11(10)20(17)25/h1-8,23H,21-22H2,(H,26,27,28)(H,29,30,31)

InChIKey

ZOHPJXCEVYGLJT-UHFFFAOYSA-N

Compound name

1-amino-4-(3-amino-4-sulfoanilino)-9,10-dioxoanthracene-2-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]+	490.03734	203.3
[M+Na]+	512.01928	209.9
[M-H]-	488.02278	206.7
[M+NH4]+	507.06388	209.4
[M+K]+	527.99322	204.5
[M+H-H2O]+	472.02732	196.0
[M+HCOO]-	534.02826	210.2
[M+CH3COO]-	548.04391	240.0
[M+Na-2H]-	510.00473	211.2
[M]+	489.02951	205.5
[M]-	489.03061	205.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

490.03734

203.3

[M+Na]+

512.01928

209.9

[M-H]-

488.02278

206.7

[M+NH4]+

507.06388

209.4

[M+K]+

527.99322

204.5

[M+H-H2O]+

472.02732

196.0

[M+HCOO]-

534.02826

210.2

[M+CH3COO]-

548.04391

240.0

[M+Na-2H]-

510.00473

211.2

[M]+

489.02951

205.5

[M]-

489.03061

205.5

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

2-anthracenesulfonic acid, 1-amino-4-[(3-amino-4-sulfophenyl)amino]-9,10-dihydro-9,10-dioxo-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe