CID 12310086

Genipinic acid

Structural Information

Molecular Formula
C11H14O6
SMILES
COC(=O)C(C1CCC2=C1C(OC2)O)C(=O)O
InChI
InChI=1S/C11H14O6/c1-16-10(14)8(9(12)13)6-3-2-5-4-17-11(15)7(5)6/h6,8,11,15H,2-4H2,1H3,(H,12,13)
InChIKey
XNIJPPBKASPAIZ-UHFFFAOYSA-N
Compound name
2-(3-hydroxy-3,4,5,6-tetrahydro-1H-cyclopenta[c]furan-4-yl)-3-methoxy-3-oxopropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

149
Patents

242.07904 Da
Monoisotopic Mass

-0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 243.08632 152.4
[M+Na]+ 265.06826 158.1
[M-H]- 241.07176 154.8
[M+NH4]+ 260.11286 171.4
[M+K]+ 281.04220 158.5
[M+H-H2O]+ 225.07630 148.7
[M+HCOO]- 287.07724 169.2
[M+CH3COO]- 301.09289 186.2
[M+Na-2H]- 263.05371 151.6
[M]+ 242.07849 153.3
[M]- 242.07959 153.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe