PubChemLite - Sclareol (C20H36O2)

Structural Information

Molecular Formula

SMILES

C[C@]12CCCC([C@@H]1CC[C@@]([C@@H]2CC[C@](C)(C=C)O)(C)O)(C)C

InChI

InChI=1S/C20H36O2/c1-7-18(4,21)13-9-16-19(5)12-8-11-17(2,3)15(19)10-14-20(16,6)22/h7,15-16,21-22H,1,8-14H2,2-6H3/t15-,16+,18-,19-,20+/m0/s1

InChIKey

XVULBTBTFGYVRC-HHUCQEJWSA-N

Compound name

(1R,2R,4aS,8aS)-1-[(3R)-3-hydroxy-3-methylpent-4-enyl]-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol

Related CIDs

2D Structure

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]+	309.27883	176.9
[M+Na]+	331.26077	181.6
[M-H]-	307.26427	177.3
[M+NH4]+	326.30537	197.8
[M+K]+	347.23471	177.5
[M+H-H2O]+	291.26881	173.6
[M+HCOO]-	353.26975	186.2
[M+CH3COO]-	367.28540	204.9
[M+Na-2H]-	329.24622	179.6
[M]+	308.27100	172.9
[M]-	308.27210	172.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

309.27883

176.9

[M+Na]+

331.26077

181.6

[M-H]-

307.26427

177.3

[M+NH4]+

326.30537

197.8

[M+K]+

347.23471

177.5

[M+H-H2O]+

291.26881

173.6

[M+HCOO]-

353.26975

186.2

[M+CH3COO]-

367.28540

204.9

[M+Na-2H]-

329.24622

179.6

[M]+

308.27100

172.9

[M]-

308.27210

172.9

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Sclareol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe