PubChemLite - Dtxsid9064974 (C23H20N2O12S3)

Structural Information

Molecular Formula

SMILES

COC1=C(C=C(C=C1)S(=O)(=O)CCOS(=O)(=O)O)NC2=CC(=C(C3=C2C(=O)C4=CC=CC=C4C3=O)N)S(=O)(=O)O

InChI

InChI=1S/C23H20N2O12S3/c1-36-17-7-6-12(38(28,29)9-8-37-40(33,34)35)10-15(17)25-16-11-18(39(30,31)32)21(24)20-19(16)22(26)13-4-2-3-5-14(13)23(20)27/h2-7,10-11,25H,8-9,24H2,1H3,(H,30,31,32)(H,33,34,35)

InChIKey

DAWSNWWSQZPXHP-UHFFFAOYSA-N

Compound name

1-amino-4-[2-methoxy-5-(2-sulfooxyethylsulfonyl)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]+	613.02508	227.7
[M+Na]+	635.00702	229.8
[M-H]-	611.01052	228.4
[M+NH4]+	630.05162	227.8
[M+K]+	650.98096	225.8
[M+H-H2O]+	595.01506	220.0
[M+HCOO]-	657.01600	227.4
[M+CH3COO]-	671.03165	255.2
[M+Na-2H]-	632.99247	240.7
[M]+	612.01725	234.4
[M]-	612.01835	234.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

613.02508

227.7

[M+Na]+

635.00702

229.8

[M-H]-

611.01052

228.4

[M+NH4]+

630.05162

227.8

[M+K]+

650.98096

225.8

[M+H-H2O]+

595.01506

220.0

[M+HCOO]-

657.01600

227.4

[M+CH3COO]-

671.03165

255.2

[M+Na-2H]-

632.99247

240.7

[M]+

612.01725

234.4

[M]-

612.01835

234.4

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

Dtxsid9064974

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe