PubChemLite - 70571-79-8 (C27H19N3O6S)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)C(=O)NC2=CC=C(C=C2)NC3=CC(=C(C4=C3C(=O)C5=CC=CC=C5C4=O)N)S(=O)(=O)O

InChI

InChI=1S/C27H19N3O6S/c28-24-21(37(34,35)36)14-20(22-23(24)26(32)19-9-5-4-8-18(19)25(22)31)29-16-10-12-17(13-11-16)30-27(33)15-6-2-1-3-7-15/h1-14,29H,28H2,(H,30,33)(H,34,35,36)

InChIKey

NMTBRAUJGHCJAE-UHFFFAOYSA-N

Compound name

1-amino-4-(4-benzamidoanilino)-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]+	514.10668	215.2
[M+Na]+	536.08862	221.1
[M-H]-	512.09212	224.1
[M+NH4]+	531.13322	220.8
[M+K]+	552.06256	215.8
[M+H-H2O]+	496.09666	205.0
[M+HCOO]-	558.09760	228.8
[M+CH3COO]-	572.11325	249.0
[M+Na-2H]-	534.07407	220.4
[M]+	513.09885	216.2
[M]-	513.09995	216.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

514.10668

215.2

[M+Na]+

536.08862

221.1

[M-H]-

512.09212

224.1

[M+NH4]+

531.13322

220.8

[M+K]+

552.06256

215.8

[M+H-H2O]+

496.09666

205.0

[M+HCOO]-

558.09760

228.8

[M+CH3COO]-

572.11325

249.0

[M+Na-2H]-

534.07407

220.4

[M]+

513.09885

216.2

[M]-

513.09995

216.2

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

70571-79-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe