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

2
Patents

240.06339 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 241.07067 146.9
[M+Na]+ 263.05261 157.6
[M-H]- 239.05611 149.6
[M+NH4]+ 258.09721 165.1
[M+K]+ 279.02655 156.1
[M+H-H2O]+ 223.06065 143.0
[M+HCOO]- 285.06159 165.8
[M+CH3COO]- 299.07724 187.2
[M+Na-2H]- 261.03806 149.9
[M]+ 240.06284 151.2
[M]- 240.06394 151.2
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