CID 13890715

Ent-17-hydroxykaur-15-en-19-oic acid

Structural Information

Molecular Formula
C20H30O3
SMILES
CC12CCCC(C1CCC34C2CCC(C3)C(=C4)CO)(C)C(=O)O
InChI
InChI=1S/C20H30O3/c1-18-7-3-8-19(2,17(22)23)15(18)6-9-20-10-13(4-5-16(18)20)14(11-20)12-21/h11,13,15-16,21H,3-10,12H2,1-2H3,(H,22,23)
InChIKey
XEQHVCXFKPCQNM-UHFFFAOYSA-N
Compound name
14-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-ene-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

4
References

0
Patents

318.21948 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 319.226756 180.4
[M+Na]+ 341.208698 185.0
[M-H]- 317.212204 181.3
[M+NH4]+ 336.253303 204.0
[M+K]+ 357.182638 179.3
[M+H-H2O]+ 301.216740 174.8
[M+HCOO]- 363.217681 187.4
[M+CH3COO]- 377.233331 188.5
[M+Na-2H]- 339.194146 181.7
[M]+ 318.21893142 174.5
[M]- 318.22002858 174.5
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

No patent data available for this compound.