CID 5470187

Zerumbone

Structural Information

Molecular Formula
C15H22O
SMILES
C/C/1=C\CC(/C=C/C(=O)/C(=C/CC1)/C)(C)C
InChI
InChI=1S/C15H22O/c1-12-6-5-7-13(2)14(16)9-11-15(3,4)10-8-12/h7-9,11H,5-6,10H2,1-4H3/b11-9+,12-8+,13-7+
InChIKey
GIHNTRQPEMKFKO-SKTNYSRSSA-N
Compound name
(2E,6E,10E)-2,6,9,9-tetramethylcycloundeca-2,6,10-trien-1-one
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

231
References

702
Patents

218.16707 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 219.17435 149.2
[M+Na]+ 241.15629 162.4
[M+NH4]+ 236.20089 158.6
[M+K]+ 257.13023 152.8
[M-H]- 217.15979 152.5
[M+Na-2H]- 239.14174 157.6
[M]+ 218.16652 152.0
[M]- 218.16762 152.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe