CID 529649

Kaurenoic acid methyl ester

Structural Information

Molecular Formula
C21H32O2
SMILES
CC12CCCC(C1CCC34C2CCC(C3)C(=C)C4)(C)C(=O)OC
InChI
InChI=1S/C21H32O2/c1-14-12-21-11-8-16-19(2,17(21)7-6-15(14)13-21)9-5-10-20(16,3)18(22)23-4/h15-17H,1,5-13H2,2-4H3
InChIKey
DWTRNJFPDXIFSY-UHFFFAOYSA-N
Compound name
methyl 5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

316.24023 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.24751 180.7
[M+Na]+ 339.22945 185.0
[M-H]- 315.23295 183.7
[M+NH4]+ 334.27405 205.6
[M+K]+ 355.20339 179.5
[M+H-H2O]+ 299.23749 174.2
[M+HCOO]- 361.23843 188.9
[M+CH3COO]- 375.25408 189.2
[M+Na-2H]- 337.21490 180.7
[M]+ 316.23968 174.6
[M]- 316.24078 174.6
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.