CID 14543666

(13r,14r)-8-labdene-13,14,15-triol

Structural Information

Molecular Formula
C20H36O3
SMILES
CC1=C(C2(CCCC(C2CC1)(C)C)C)CCC(C)(C(CO)O)O
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/h16-17,21-23H,6-13H2,1-5H3
InChIKey
TWZQRBKMQYAKGQ-UHFFFAOYSA-N
Compound name
5-(2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl)-3-methylpentane-1,2,3-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

324.26645 Da
Monoisotopic Mass

3.5
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

patents stripe