PubChemLite - Einecs 253-263-0 (C24H23N3O8S2)

Structural Information

Molecular Formula

SMILES

CC1=CC(=CC(=C1C)S(=O)(=O)NCCO)NC2=CC(=C(C3=C2C(=O)C4=CC=CC=C4C3=O)N)S(=O)(=O)O

InChI

InChI=1S/C24H23N3O8S2/c1-12-9-14(10-18(13(12)2)36(31,32)26-7-8-28)27-17-11-19(37(33,34)35)22(25)21-20(17)23(29)15-5-3-4-6-16(15)24(21)30/h3-6,9-11,26-28H,7-8,25H2,1-2H3,(H,33,34,35)

InChIKey

SEXIHYPFEOARHF-UHFFFAOYSA-N

Compound name

1-amino-4-[3-(2-hydroxyethylsulfamoyl)-4,5-dimethylanilino]-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]+	546.09993	218.9
[M+Na]+	568.08187	224.1
[M-H]-	544.08537	222.2
[M+NH4]+	563.12647	223.1
[M+K]+	584.05581	218.8
[M+H-H2O]+	528.08991	210.9
[M+HCOO]-	590.09085	224.9
[M+CH3COO]-	604.10650	252.8
[M+Na-2H]-	566.06732	225.6
[M]+	545.09210	223.5
[M]-	545.09320	223.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

546.09993

218.9

[M+Na]+

568.08187

224.1

[M-H]-

544.08537

222.2

[M+NH4]+

563.12647

223.1

[M+K]+

584.05581

218.8

[M+H-H2O]+

528.08991

210.9

[M+HCOO]-

590.09085

224.9

[M+CH3COO]-

604.10650

252.8

[M+Na-2H]-

566.06732

225.6

[M]+

545.09210

223.5

[M]-

545.09320

223.5

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

Einecs 253-263-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe