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	176.5
[M+Na]+	331.26077	184.6
[M+NH4]+	326.30537	187.9
[M+K]+	347.23471	173.2
[M-H]-	307.26427	176.9
[M+Na-2H]-	329.24622	181.7
[M]+	308.27100	178.2
[M]-	308.27210	178.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

309.27883

176.5

[M+Na]+

331.26077

184.6

[M+NH4]+

326.30537

187.9

[M+K]+

347.23471

173.2

[M-H]-

307.26427

176.9

[M+Na-2H]-

329.24622

181.7

[M]+

308.27100

178.2

[M]-

308.27210

178.2

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