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

1
Patents

234.19836 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 235.205636 146.4
[M+Na]+ 257.187578 157.0
[M-H]- 233.191084 150.2
[M+NH4]+ 252.232183 150.6
[M+K]+ 273.161518 152.1
[M+H-H2O]+ 217.195620 142.2
[M+HCOO]- 279.196561 152.2
[M+CH3COO]- 293.212211 153.8
[M+Na-2H]- 255.173026 156.9
[M]+ 234.19781142 151.3
[M]- 234.19890858 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