CID 6452100

Cyclopolic acid

Structural Information

Molecular Formula

C₁₁H₁₂O₆

SMILES

CC1=C(C(=C2C(OC(=O)C2=C1OC)O)CO)O

InChI

InChI=1S/C11H12O6/c1-4-8(13)5(3-12)6-7(9(4)16-2)11(15)17-10(6)14/h10,12-14H,3H2,1-2H3

InChIKey

DNYLYWCIKXVVFI-UHFFFAOYSA-N

Compound name

3,5-dihydroxy-4-(hydroxymethyl)-7-methoxy-6-methyl-3H-2-benzofuran-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 5
Patents: 240.06339 Da
Monoisotopic Mass: 0.4
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]+	241.070666	146.9
[M+Na]+	263.052608	157.6
[M-H]-	239.056114	149.6
[M+NH4]+	258.097213	165.1
[M+K]+	279.026548	156.1
[M+H-H2O]+	223.060650	143.0
[M+HCOO]-	285.061591	165.8
[M+CH3COO]-	299.077241	187.2
[M+Na-2H]-	261.038056	149.9
[M]+	240.06284142	151.2
[M]-	240.06393858	151.2

Literature stripe

literature stripe

Patent stripe

patents stripe