CID 42608140

(+)-bicyclohumulenone

Structural Information

Molecular Formula
C15H24O
SMILES
C/C/1=C\CC(C[C@H]2C[C@@]2(C(=O)CC1)C)(C)C
InChI
InChI=1S/C15H24O/c1-11-5-6-13(16)15(4)10-12(15)9-14(2,3)8-7-11/h7,12H,5-6,8-10H2,1-4H3/b11-7+/t12-,15-/m0/s1
InChIKey
JKPHAPPVNYODTG-WYJARBCXSA-N
Compound name
(1S,5E,10S)-1,5,8,8-tetramethylbicyclo[8.1.0]undec-5-en-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

220.18271 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 221.18999 147.8
[M+Na]+ 243.17193 157.2
[M-H]- 219.17543 151.1
[M+NH4]+ 238.21653 164.6
[M+K]+ 259.14587 156.9
[M+H-H2O]+ 203.17997 147.4
[M+HCOO]- 265.18091 165.5
[M+CH3COO]- 279.19656 191.2
[M+Na-2H]- 241.15738 152.2
[M]+ 220.18216 147.9
[M]- 220.18326 147.9
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.