PubChemLite - Einecs 223-550-5 (C27H19NO9S2)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)C2=CC=C(C=C2)C(=O)NC3=CC=CC4=C(C5=CC=CC=C5C(=C43)OS(=O)(=O)O)OS(=O)(=O)O

InChI

InChI=1S/C27H19NO9S2/c29-27(19-15-13-18(14-16-19)17-7-2-1-3-8-17)28-23-12-6-11-22-24(23)26(37-39(33,34)35)21-10-5-4-9-20(21)25(22)36-38(30,31)32/h1-16H,(H,28,29)(H,30,31,32)(H,33,34,35)

InChIKey

UWQICOQPBIFHSW-UHFFFAOYSA-N

Compound name

[1-[(4-phenylbenzoyl)amino]-10-sulfooxyanthracen-9-yl] hydrogen sulfate

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]+	566.05738	224.2
[M+Na]+	588.03932	229.7
[M-H]-	564.04282	231.6
[M+NH4]+	583.08392	227.4
[M+K]+	604.01326	225.7
[M+H-H2O]+	548.04736	214.8
[M+HCOO]-	610.04830	231.9
[M+CH3COO]-	624.06395	243.9
[M+Na-2H]-	586.02477	234.2
[M]+	565.04955	231.6
[M]-	565.05065	231.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

566.05738

224.2

[M+Na]+

588.03932

229.7

[M-H]-

564.04282

231.6

[M+NH4]+

583.08392

227.4

[M+K]+

604.01326

225.7

[M+H-H2O]+

548.04736

214.8

[M+HCOO]-

610.04830

231.9

[M+CH3COO]-

624.06395

243.9

[M+Na-2H]-

586.02477

234.2

[M]+

565.04955

231.6

[M]-

565.05065

231.6

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

Einecs 223-550-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe