CID 20839092

Caryophyllenol i

Structural Information

Molecular Formula
C15H24O
SMILES
C/C/1=C\C[C@@H]2[C@H](CC2(C)C)C(=C)CC[C@@H]1O
InChI
InChI=1S/C15H24O/c1-10-6-8-14(16)11(2)5-7-13-12(10)9-15(13,3)4/h5,12-14,16H,1,6-9H2,2-4H3/b11-5+/t12-,13-,14+/m1/s1
InChIKey
DWUYGFWOANEJRE-YQUHTDHPSA-N
Compound name
(1R,3E,5S,9S)-4,11,11-trimethyl-8-methylidenebicyclo[7.2.0]undec-3-en-5-ol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

19
Patents

220.18271 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 221.189986 148.6
[M+Na]+ 243.171928 159.8
[M-H]- 219.175434 152.7
[M+NH4]+ 238.216533 153.1
[M+K]+ 259.145868 154.6
[M+H-H2O]+ 203.179970 144.8
[M+HCOO]- 265.180911 154.6
[M+CH3COO]- 279.196561 156.2
[M+Na-2H]- 241.157376 159.1
[M]+ 220.18216142 153.8
[M]- 220.18325858 153.8
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

patents stripe