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
1
Annotation Hits

0
References

2
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

literature stripe

Patent stripe

patents stripe