CID 5487248

Ethyl brevifolincarboxylate

Structural Information

Molecular Formula
C15H12O8
SMILES
CCOC(=O)C1CC(=O)C2=C1C3=C(C(=C(C=C3C(=O)O2)O)O)O
InChI
InChI=1S/C15H12O8/c1-2-22-14(20)6-4-8(17)13-10(6)9-5(15(21)23-13)3-7(16)11(18)12(9)19/h3,6,16,18-19H,2,4H2,1H3
InChIKey
JSEPSLOCPQODTM-UHFFFAOYSA-N
Compound name
ethyl 7,8,9-trihydroxy-3,5-dioxo-1,2-dihydrocyclopenta[c]isochromene-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

79
Patents

320.05322 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 321.06050 166.6
[M+Na]+ 343.04244 177.5
[M+NH4]+ 338.08704 171.3
[M+K]+ 359.01638 177.0
[M-H]- 319.04594 166.3
[M+Na-2H]- 341.02789 165.9
[M]+ 320.05267 167.7
[M]- 320.05377 167.7
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