18791-01-0 (C20H15N3O8S2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C20H15N3O8S2/c21-9-5-6-12(14(7-9)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

TUYZCJKTGCNVOA-UHFFFAOYSA-N

Compound name

1-amino-4-(4-amino-2-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]+	490.037336	203.3
[M+Na]+	512.019278	209.9
[M-H]-	488.022784	206.7
[M+NH4]+	507.063883	209.4
[M+K]+	527.993218	204.5
[M+H-H2O]+	472.027320	196.0
[M+HCOO]-	534.028261	210.2
[M+CH3COO]-	548.043911	240.0
[M+Na-2H]-	510.004726	211.2
[M]+	489.02951142	205.5
[M]-	489.03060858	205.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

490.037336

203.3

[M+Na]+

512.019278

209.9

[M-H]-

488.022784

206.7

[M+NH4]+

507.063883

209.4

[M+K]+

527.993218

204.5

[M+H-H2O]+

472.027320

196.0

[M+HCOO]-

534.028261

210.2

[M+CH3COO]-

548.043911

240.0

[M+Na-2H]-

510.004726

211.2

[M]+

489.02951142

205.5

[M]-

489.03060858

205.5

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

18791-01-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe