CID 81209

Einecs 229-762-4

Structural Information

Molecular Formula
C28H20N2O10S2
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

compound 2d structure
2
Annotation Hits

0
References

0
Patents

608.0559 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[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 (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.