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]+ 331.190376 177.3
[M+Na]+ 353.172318 182.7
[M-H]- 329.175824 181.3
[M+NH4]+ 348.216923 201.8
[M+K]+ 369.146258 177.6
[M+H-H2O]+ 313.180360 172.4
[M+HCOO]- 375.181301 183.5
[M+CH3COO]- 389.196951 186.2
[M+Na-2H]- 351.157766 177.1
[M]+ 330.18255142 172.0
[M]- 330.18364858 172.0
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

No patent data available for this compound.