PubChemLite - (+)-3.beta.-hydroxymanool (C20H34O2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C20H34O2/c1-7-19(5,22)12-10-15-14(2)8-9-16-18(3,4)17(21)11-13-20(15,16)6/h7,15-17,21-22H,1-2,8-13H2,3-6H3/t15-,16-,17-,19-,20+/m0/s1

InChIKey

BPVLHHCARIEPNP-VDWQKOAOSA-N

Compound name

(2S,4aR,5S,8aR)-5-[(3R)-3-hydroxy-3-methylpent-4-enyl]-1,1,4a-trimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-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]+	307.26318	176.1
[M+Na]+	329.24512	180.9
[M-H]-	305.24862	176.5
[M+NH4]+	324.28972	195.3
[M+K]+	345.21906	175.9
[M+H-H2O]+	289.25316	172.5
[M+HCOO]-	351.25410	185.5
[M+CH3COO]-	365.26975	205.5
[M+Na-2H]-	327.23057	176.9
[M]+	306.25535	171.2
[M]-	306.25645	171.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

307.26318

176.1

[M+Na]+

329.24512

180.9

[M-H]-

305.24862

176.5

[M+NH4]+

324.28972

195.3

[M+K]+

345.21906

175.9

[M+H-H2O]+

289.25316

172.5

[M+HCOO]-

351.25410

185.5

[M+CH3COO]-

365.26975

205.5

[M+Na-2H]-

327.23057

176.9

[M]+

306.25535

171.2

[M]-

306.25645

171.2

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

(+)-3.beta.-hydroxymanool

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe