CID 340130

(13r,14r)-7-labdene-13,14,15-triol

Structural Information

Molecular Formula
C20H36O3
SMILES
CC1=CCC2C(CCCC2(C1CCC(C)(C(CO)O)O)C)(C)C
InChI
InChI=1S/C20H36O3/c1-14-7-8-16-18(2,3)10-6-11-19(16,4)15(14)9-12-20(5,23)17(22)13-21/h7,15-17,21-23H,6,8-13H2,1-5H3
InChIKey
WWUAKADIANYYEA-UHFFFAOYSA-N
Compound name
5-(2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl)-3-methylpentane-1,2,3-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

324.26645 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 325.27373 182.6
[M+Na]+ 347.25567 186.2
[M-H]- 323.25917 181.6
[M+NH4]+ 342.30027 200.2
[M+K]+ 363.22961 182.6
[M+H-H2O]+ 307.26371 178.9
[M+HCOO]- 369.26465 190.8
[M+CH3COO]- 383.28030 206.1
[M+Na-2H]- 345.24112 183.4
[M]+ 324.26590 179.3
[M]- 324.26700 179.3
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.