PubChemLite - Einecs 229-762-4 (C28H20N2O10S2)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)C(=O)NC2=CC=CC3=C2C(=C4C=CC=C(C4=C3OS(=O)(=O)O)NC(=O)C5=CC=CC=C5)OS(=O)(=O)O

InChI

InChI=1S/C28H20N2O10S2/c31-27(17-9-3-1-4-10-17)29-21-15-7-13-19-23(21)25(39-41(33,34)35)20-14-8-16-22(24(20)26(19)40-42(36,37)38)30-28(32)18-11-5-2-6-12-18/h1-16H,(H,29,31)(H,30,32)(H,33,34,35)(H,36,37,38)

InChIKey

ALYHHOCZUBTGNI-UHFFFAOYSA-N

Compound name

(1,5-dibenzamido-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]+	609.06318	229.2
[M+Na]+	631.04512	232.3
[M-H]-	607.04862	235.8
[M+NH4]+	626.08972	229.8
[M+K]+	647.01906	229.7
[M+H-H2O]+	591.05316	219.5
[M+HCOO]-	653.05410	236.6
[M+CH3COO]-	667.06975	254.1
[M+Na-2H]-	629.03057	240.4
[M]+	608.05535	236.2
[M]-	608.05645	236.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

609.06318

229.2

[M+Na]+

631.04512

232.3

[M-H]-

607.04862

235.8

[M+NH4]+

626.08972

229.8

[M+K]+

647.01906

229.7

[M+H-H2O]+

591.05316

219.5

[M+HCOO]-

653.05410

236.6

[M+CH3COO]-

667.06975

254.1

[M+Na-2H]-

629.03057

240.4

[M]+

608.05535

236.2

[M]-

608.05645

236.2

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

Einecs 229-762-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe