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: 82
Patents: 320.05322 Da
Monoisotopic Mass: 0.3
XlogP (predicted)

Profile

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]+	321.060496	163.5
[M+Na]+	343.042438	174.1
[M-H]-	319.045944	167.2
[M+NH4]+	338.087043	179.0
[M+K]+	359.016378	172.4
[M+H-H2O]+	303.050480	158.9
[M+HCOO]-	365.051421	180.2
[M+CH3COO]-	379.067071	202.7
[M+Na-2H]-	341.027886	165.9
[M]+	320.05267142	169.3
[M]-	320.05376858	169.3

Literature stripe

literature stripe

Patent stripe

patents stripe