72829-39-1 (C22H17N3O7S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C22H17N3O7S/c23-20-16(33(30,31)32)9-15(24-11-4-3-5-12(8-11)25-17(27)10-26)18-19(20)22(29)14-7-2-1-6-13(14)21(18)28/h1-9,24,26H,10,23H2,(H,25,27)(H,30,31,32)

InChIKey

WGEQXADPSAEMOK-UHFFFAOYSA-N

Compound name

1-amino-4-[3-[(2-hydroxyacetyl)amino]anilino]-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]+	468.086016	200.8
[M+Na]+	490.067958	206.9
[M-H]-	466.071464	205.8
[M+NH4]+	485.112563	208.3
[M+K]+	506.041898	202.5
[M+H-H2O]+	450.076000	192.5
[M+HCOO]-	512.076941	213.6
[M+CH3COO]-	526.092591	238.8
[M+Na-2H]-	488.053406	205.9
[M]+	467.07819142	202.6
[M]-	467.07928858	202.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

468.086016

200.8

[M+Na]+

490.067958

206.9

[M-H]-

466.071464

205.8

[M+NH4]+

485.112563

208.3

[M+K]+

506.041898

202.5

[M+H-H2O]+

450.076000

192.5

[M+HCOO]-

512.076941

213.6

[M+CH3COO]-

526.092591

238.8

[M+Na-2H]-

488.053406

205.9

[M]+

467.07819142

202.6

[M]-

467.07928858

202.6

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

72829-39-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe