PubChemLite - 39582-26-8 (C22H18N2O8S2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C22H18N2O8S2/c23-20-17(34(30,31)32)11-16(24-12-4-3-5-13(10-12)33(28,29)9-8-25)18-19(20)22(27)15-7-2-1-6-14(15)21(18)26/h1-7,10-11,24-25H,8-9,23H2,(H,30,31,32)

InChIKey

BTPLLUBOBWCWLF-UHFFFAOYSA-N

Compound name

1-amino-4-[3-(2-hydroxyethylsulfonyl)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]+	503.05773	208.5
[M+Na]+	525.03967	214.6
[M-H]-	501.04317	212.1
[M+NH4]+	520.08427	214.6
[M+K]+	541.01361	208.9
[M+H-H2O]+	485.04771	201.0
[M+HCOO]-	547.04865	214.7
[M+CH3COO]-	561.06430	238.8
[M+Na-2H]-	523.02512	216.0
[M]+	502.04990	212.5
[M]-	502.05100	212.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

503.05773

208.5

[M+Na]+

525.03967

214.6

[M-H]-

501.04317

212.1

[M+NH4]+

520.08427

214.6

[M+K]+

541.01361

208.9

[M+H-H2O]+

485.04771

201.0

[M+HCOO]-

547.04865

214.7

[M+CH3COO]-

561.06430

238.8

[M+Na-2H]-

523.02512

216.0

[M]+

502.04990

212.5

[M]-

502.05100

212.5

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

39582-26-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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