CID 72780956

Ent-8(17),13(16),14-labdatrien-18-oic acid

Structural Information

Molecular Formula
C20H30O2
SMILES
CC12CCCC(C1CCC(=C)C2CCC(=C)C=C)(C)C(=O)O
InChI
InChI=1S/C20H30O2/c1-6-14(2)8-10-16-15(3)9-11-17-19(16,4)12-7-13-20(17,5)18(21)22/h6,16-17H,1-3,7-13H2,4-5H3,(H,21,22)
InChIKey
JEGUVXRNDRXUDN-UHFFFAOYSA-N
Compound name
1,4a-dimethyl-6-methylidene-5-(3-methylidenepent-4-enyl)-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

93
Patents

302.22458 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 303.23186 177.2
[M+Na]+ 325.21380 185.5
[M+NH4]+ 320.25840 186.6
[M+K]+ 341.18774 175.3
[M-H]- 301.21730 177.5
[M+Na-2H]- 323.19925 180.0
[M]+ 302.22403 178.4
[M]- 302.22513 178.4
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