PubChemLite - Manool (C20H34O)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C20H34O/c1-7-19(5,21)14-11-16-15(2)9-10-17-18(3,4)12-8-13-20(16,17)6/h7,16-17,21H,1-2,8-14H2,3-6H3/t16-,17-,19-,20+/m0/s1

InChIKey

CECREIRZLPLYDM-QGZVKYPTSA-N

Compound name

(3R)-5-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-1-en-3-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]+	291.26824	173.1
[M+Na]+	313.25018	177.5
[M-H]-	289.25368	174.7
[M+NH4]+	308.29478	193.5
[M+K]+	329.22412	172.7
[M+H-H2O]+	273.25822	168.8
[M+HCOO]-	335.25916	184.0
[M+CH3COO]-	349.27481	204.6
[M+Na-2H]-	311.23563	174.7
[M]+	290.26041	168.1
[M]-	290.26151	168.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

291.26824

173.1

[M+Na]+

313.25018

177.5

[M-H]-

289.25368

174.7

[M+NH4]+

308.29478

193.5

[M+K]+

329.22412

172.7

[M+H-H2O]+

273.25822

168.8

[M+HCOO]-

335.25916

184.0

[M+CH3COO]-

349.27481

204.6

[M+Na-2H]-

311.23563

174.7

[M]+

290.26041

168.1

[M]-

290.26151

168.1

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

Manool

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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