CID 6450361

Acetyl-beta-caryophyllene

Structural Information

Molecular Formula
C16H26O
SMILES
C[C@@H]1CC/C=C(/[C@H](C[C@H]2[C@H]1C[C@H]2C)C(=O)C)\C
InChI
InChI=1S/C16H26O/c1-10-6-5-7-11(2)15-8-12(3)16(15)9-14(10)13(4)17/h6,11-12,14-16H,5,7-9H2,1-4H3/b10-6+/t11-,12-,14+,15+,16-/m1/s1
InChIKey
WZIZCKUUGNOQRC-SORSDCOTSA-N
Compound name
1-[(1R,3S,4E,8R,9S,11R)-4,8,11-trimethyl-3-bicyclo[7.2.0]undec-4-enyl]ethanone
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

3
Patents

234.19836 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 235.20564 146.4
[M+Na]+ 257.18758 157.0
[M-H]- 233.19108 150.2
[M+NH4]+ 252.23218 150.6
[M+K]+ 273.16152 152.1
[M+H-H2O]+ 217.19562 142.2
[M+HCOO]- 279.19656 152.2
[M+CH3COO]- 293.21221 153.8
[M+Na-2H]- 255.17303 156.9
[M]+ 234.19781 151.3
[M]- 234.19891 151.3
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