CID 13855209

Ketosantalic acid

Structural Information

Molecular Formula
C15H22O3
SMILES
CC(CC(=O)CC1(C2CC3C1(C3C2)C)C)C(=O)O
InChI
InChI=1S/C15H22O3/c1-8(13(17)18)4-10(16)7-14(2)9-5-11-12(6-9)15(11,14)3/h8-9,11-12H,4-7H2,1-3H3,(H,17,18)
InChIKey
PJKNORSNWWYCMC-UHFFFAOYSA-N
Compound name
5-(2,3-dimethyl-3-tricyclo[2.2.1.02,6]heptanyl)-2-methyl-4-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

250.15689 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 251.16417 155.4
[M+Na]+ 273.14611 162.4
[M+NH4]+ 268.19071 167.0
[M+K]+ 289.12005 161.4
[M-H]- 249.14961 159.0
[M+Na-2H]- 271.13156 155.6
[M]+ 250.15634 158.5
[M]- 250.15744 158.5
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

No patent data available for this compound.