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

3
Patents

316.24023 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.247506 180.7
[M+Na]+ 339.229448 185.0
[M-H]- 315.232954 183.7
[M+NH4]+ 334.274053 205.6
[M+K]+ 355.203388 179.5
[M+H-H2O]+ 299.237490 174.2
[M+HCOO]- 361.238431 188.9
[M+CH3COO]- 375.254081 189.2
[M+Na-2H]- 337.214896 180.7
[M]+ 316.23968142 174.6
[M]- 316.24077858 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

patents stripe