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 160.1
[M+Na]+ 273.14611 168.1
[M-H]- 249.14961 160.8
[M+NH4]+ 268.19071 184.3
[M+K]+ 289.12005 163.4
[M+H-H2O]+ 233.15415 159.4
[M+HCOO]- 295.15509 171.6
[M+CH3COO]- 309.17074 201.1
[M+Na-2H]- 271.13156 162.0
[M]+ 250.15634 169.6
[M]- 250.15744 169.6
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

No patent data available for this compound.