CID 26248

Diacerein

Structural Information

Molecular Formula
C19H12O8
SMILES
CC(=O)OC1=CC=CC2=C1C(=O)C3=C(C2=O)C=C(C=C3OC(=O)C)C(=O)O
InChI
InChI=1S/C19H12O8/c1-8(20)26-13-5-3-4-11-15(13)18(23)16-12(17(11)22)6-10(19(24)25)7-14(16)27-9(2)21/h3-7H,1-2H3,(H,24,25)
InChIKey
TYNLGDBUJLVSMA-UHFFFAOYSA-N
Compound name
4,5-diacetyloxy-9,10-dioxoanthracene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

405
References

6843
Patents

368.05322 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 369.06050 174.3
[M+Na]+ 391.04244 183.1
[M-H]- 367.04594 179.0
[M+NH4]+ 386.08704 187.9
[M+K]+ 407.01638 181.7
[M+H-H2O]+ 351.05048 167.4
[M+HCOO]- 413.05142 191.2
[M+CH3COO]- 427.06707 217.2
[M+Na-2H]- 389.02789 175.8
[M]+ 368.05267 180.4
[M]- 368.05377 180.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe