PubChemLite - Einecs 287-576-9 (C30H24ClN3O11S3)

Structural Information

Molecular Formula

SMILES

CN(C1=CC(=C(C=C1)NC2=CC(=C(C3=C2C(=O)C4=CC=CC=C4C3=O)N)S(=O)(=O)O)S(=O)(=O)O)C(=O)C5=CC(=CC=C5)S(=O)(=O)CCCl

InChI

InChI=1S/C30H24ClN3O11S3/c1-34(30(37)16-5-4-6-18(13-16)46(38,39)12-11-31)17-9-10-21(23(14-17)47(40,41)42)33-22-15-24(48(43,44)45)27(32)26-25(22)28(35)19-7-2-3-8-20(19)29(26)36/h2-10,13-15,33H,11-12,32H2,1H3,(H,40,41,42)(H,43,44,45)

InChIKey

QJHFNCUSHWKNEV-UHFFFAOYSA-N

Compound name

1-amino-4-[4-[[3-(2-chloroethylsulfonyl)benzoyl]-methylamino]-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]+	734.03338	248.0
[M+Na]+	756.01532	243.6
[M-H]-	732.01882	252.9
[M+NH4]+	751.05992	244.7
[M+K]+	771.98926	246.0
[M+H-H2O]+	716.02336	240.9
[M+HCOO]-	778.02430	243.7
[M+CH3COO]-	792.03995	279.5
[M+Na-2H]-	754.00077	255.2
[M]+	733.02555	268.3
[M]-	733.02665	268.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

734.03338

248.0

[M+Na]+

756.01532

243.6

[M-H]-

732.01882

252.9

[M+NH4]+

751.05992

244.7

[M+K]+

771.98926

246.0

[M+H-H2O]+

716.02336

240.9

[M+HCOO]-

778.02430

243.7

[M+CH3COO]-

792.03995

279.5

[M+Na-2H]-

754.00077

255.2

[M]+

733.02555

268.3

[M]-

733.02665

268.3

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

Einecs 287-576-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe