CID 12310637

Hulupinic acid

Structural Information

Molecular Formula
C15H20O4
SMILES
CC(=CCC1(C(=O)C(=C(C1=O)O)O)CC=C(C)C)C
InChI
InChI=1S/C15H20O4/c1-9(2)5-7-15(8-6-10(3)4)13(18)11(16)12(17)14(15)19/h5-6,16-17H,7-8H2,1-4H3
InChIKey
KKNXLCGOZLVUHL-UHFFFAOYSA-N
Compound name
4,5-dihydroxy-2,2-bis(3-methylbut-2-enyl)cyclopent-4-ene-1,3-dione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

2
References

27
Patents

264.13617 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 265.14345 158.6
[M+Na]+ 287.12539 166.6
[M-H]- 263.12889 159.9
[M+NH4]+ 282.16999 178.3
[M+K]+ 303.09933 162.8
[M+H-H2O]+ 247.13343 155.4
[M+HCOO]- 309.13437 177.0
[M+CH3COO]- 323.15002 194.3
[M+Na-2H]- 285.11084 156.4
[M]+ 264.13562 159.6
[M]- 264.13672 159.6
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