PubChemLite - Kempene 1 (C20H30O2)

Structural Information

Molecular Formula

SMILES

C[C@@H]1C[C@@H]([C@@H]2C[C@@H]([C@]3(CC=C4[C@H]3[C@]2([C@@H]1CC=C4C)C)C)O)O

InChI

InChI=1S/C20H30O2/c1-11-5-6-14-12(2)9-16(21)15-10-17(22)19(3)8-7-13(11)18(19)20(14,15)4/h5,7,12,14-18,21-22H,6,8-10H2,1-4H3/t12-,14-,15+,16+,17+,18-,19-,20+/m1/s1

InChIKey

WOKPPKKFNCMWGJ-WBRVHCQUSA-N

Compound name

(1S,8R,9R,11S,12R,14S,15R,16R)-1,5,9,16-tetramethyltetracyclo[6.6.2.04,15.012,16]hexadeca-3,5-diene-11,14-diol

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]+	303.23186	176.1
[M+Na]+	325.21380	182.4
[M-H]-	301.21730	179.4
[M+NH4]+	320.25840	198.6
[M+K]+	341.18774	178.1
[M+H-H2O]+	285.22184	172.4
[M+HCOO]-	347.22278	185.4
[M+CH3COO]-	361.23843	185.3
[M+Na-2H]-	323.19925	176.6
[M]+	302.22403	171.0
[M]-	302.22513	171.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

303.23186

176.1

[M+Na]+

325.21380

182.4

[M-H]-

301.21730

179.4

[M+NH4]+

320.25840

198.6

[M+K]+

341.18774

178.1

[M+H-H2O]+

285.22184

172.4

[M+HCOO]-

347.22278

185.4

[M+CH3COO]-

361.23843

185.3

[M+Na-2H]-

323.19925

176.6

[M]+

302.22403

171.0

[M]-

302.22513

171.0

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

Kempene 1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe