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

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	325.273726	182.6
[M+Na]+	347.255668	186.2
[M-H]-	323.259174	181.6
[M+NH4]+	342.300273	200.2
[M+K]+	363.229608	182.6
[M+H-H2O]+	307.263710	178.9
[M+HCOO]-	369.264651	190.8
[M+CH3COO]-	383.280301	206.1
[M+Na-2H]-	345.241116	183.4
[M]+	324.26590142	179.3
[M]-	324.26699858	179.3

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.