PubChemLite - (+)-beyerol (C20H32O3)

Structural Information

Molecular Formula

SMILES

C[C@@]12CC[C@H]([C@@]([C@H]1CC[C@@]34[C@H]2CC[C@@](C3)(C=C4)CO)(C)CO)O

InChI

InChI=1S/C20H32O3/c1-17-6-5-16(23)18(2,12-21)14(17)4-8-20-10-9-19(11-20,13-22)7-3-15(17)20/h9-10,14-16,21-23H,3-8,11-13H2,1-2H3/t14-,15-,16+,17+,18-,19-,20-/m0/s1

InChIKey

HMKFWGVTZPRBQX-QMNUTNMBSA-N

Compound name

(1R,4S,5R,6R,9S,10S,13R)-5,13-bis(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-en-6-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]+	321.24242	181.7
[M+Na]+	343.22436	187.3
[M-H]-	319.22786	181.6
[M+NH4]+	338.26896	206.6
[M+K]+	359.19830	180.8
[M+H-H2O]+	303.23240	176.2
[M+HCOO]-	365.23334	188.0
[M+CH3COO]-	379.24899	189.6
[M+Na-2H]-	341.20981	184.8
[M]+	320.23459	176.1
[M]-	320.23569	176.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

321.24242

181.7

[M+Na]+

343.22436

187.3

[M-H]-

319.22786

181.6

[M+NH4]+

338.26896

206.6

[M+K]+

359.19830

180.8

[M+H-H2O]+

303.23240

176.2

[M+HCOO]-

365.23334

188.0

[M+CH3COO]-

379.24899

189.6

[M+Na-2H]-

341.20981

184.8

[M]+

320.23459

176.1

[M]-

320.23569

176.1

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

(+)-beyerol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe