CID 3232

Ent-15-oxo-16-kauren-19-oic acid

Structural Information

Molecular Formula
C20H28O3
SMILES
CC12CCCC(C1CCC34C2CCC(C3)C(=C)C4=O)(C)C(=O)O
InChI
InChI=1S/C20H28O3/c1-12-13-5-6-15-18(2)8-4-9-19(3,17(22)23)14(18)7-10-20(15,11-13)16(12)21/h13-15H,1,4-11H2,2-3H3,(H,22,23)
InChIKey
WQBNGXOJBVBQKP-UHFFFAOYSA-N
Compound name
5,9-dimethyl-14-methylidene-15-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

4
References

3
Patents

316.20386 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.21114 177.2
[M+Na]+ 339.19308 182.6
[M-H]- 315.19658 179.4
[M+NH4]+ 334.23768 201.6
[M+K]+ 355.16702 176.7
[M+H-H2O]+ 299.20112 171.9
[M+HCOO]- 361.20206 184.5
[M+CH3COO]- 375.21771 207.4
[M+Na-2H]- 337.17853 177.5
[M]+ 316.20331 170.5
[M]- 316.20441 170.5
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.