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

60
Patents

302.22458 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 303.231856 173.4
[M+Na]+ 325.213798 177.3
[M-H]- 301.217304 174.7
[M+NH4]+ 320.258403 192.7
[M+K]+ 341.187738 172.4
[M+H-H2O]+ 285.221840 168.9
[M+HCOO]- 347.222781 184.3
[M+CH3COO]- 361.238431 206.5
[M+Na-2H]- 323.199246 171.8
[M]+ 302.22403142 167.6
[M]- 302.22512858 167.6
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