CID 12444346

Isocembrol

Structural Information

Molecular Formula
C20H34O
SMILES
C/C/1=C/CC[C@@](/C=C\[C@@H](CC/C(=C\CC1)/C)C(C)C)(C)O
InChI
InChI=1S/C20H34O/c1-16(2)19-12-11-18(4)9-6-8-17(3)10-7-14-20(5,21)15-13-19/h9-10,13,15-16,19,21H,6-8,11-12,14H2,1-5H3/b15-13-,17-10-,18-9-/t19-,20-/m1/s1
InChIKey
YAPXSYXFLHDPCK-MLVUXGSTSA-N
Compound name
(1R,2Z,4S,7Z,11Z)-1,7,11-trimethyl-4-propan-2-ylcyclotetradeca-2,7,11-trien-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

290.26096 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 291.268236 172.3
[M+Na]+ 313.250178 176.6
[M-H]- 289.253684 172.7
[M+NH4]+ 308.294783 186.9
[M+K]+ 329.224118 174.0
[M+H-H2O]+ 273.258220 170.3
[M+HCOO]- 335.259161 187.4
[M+CH3COO]- 349.274811 197.6
[M+Na-2H]- 311.235626 170.4
[M]+ 290.26041142 165.8
[M]- 290.26150858 165.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.