CID 12310178

11-methyl-6-methylidene-12-oxo-13-oxapentacyclo[9.3.3.15,8.01,10.02,8]octadecane-9-carboxylic acid

Structural Information

Molecular Formula
C20H26O4
SMILES
CC12CCCC3(C1C(C45C3CCC(C4)C(=C)C5)C(=O)O)COC2=O
InChI
InChI=1S/C20H26O4/c1-11-8-20-9-12(11)4-5-13(20)19-7-3-6-18(2,17(23)24-10-19)15(19)14(20)16(21)22/h12-15H,1,3-10H2,2H3,(H,21,22)
InChIKey
MXCOJKLBLFWFNI-UHFFFAOYSA-N
Compound name
11-methyl-6-methylidene-12-oxo-13-oxapentacyclo[9.3.3.15,8.01,10.02,8]octadecane-9-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

330.1831 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.19038 179.1
[M+Na]+ 353.17232 185.3
[M+NH4]+ 348.21692 191.7
[M+K]+ 369.14626 178.2
[M-H]- 329.17582 180.5
[M+Na-2H]- 351.15777 178.6
[M]+ 330.18255 180.5
[M]- 330.18365 180.5
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.