CID 361510

Emodic acid

Structural Information

Molecular Formula
C15H8O7
SMILES
C1=C(C=C(C2=C1C(=O)C3=C(C2=O)C(=CC(=C3)O)O)O)C(=O)O
InChI
InChI=1S/C15H8O7/c16-6-3-8-12(10(18)4-6)14(20)11-7(13(8)19)1-5(15(21)22)2-9(11)17/h1-4,16-18H,(H,21,22)
InChIKey
ZJXVNNSMRGTDBI-UHFFFAOYSA-N
Compound name
4,5,7-trihydroxy-9,10-dioxoanthracene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

13
References

60
Patents

300.027 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 301.03428 158.9
[M+Na]+ 323.01622 169.3
[M-H]- 299.01972 160.5
[M+NH4]+ 318.06082 173.8
[M+K]+ 338.99016 165.5
[M+H-H2O]+ 283.02426 153.3
[M+HCOO]- 345.02520 174.0
[M+CH3COO]- 359.04085 198.9
[M+Na-2H]- 321.00167 162.2
[M]+ 300.02645 160.1
[M]- 300.02755 160.1
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