CID 5463724

Zerumbone oxide

Structural Information

Molecular Formula
C15H22O2
SMILES
C/C/1=C/CCC2(C(O2)CC(/C=C/C1=O)(C)C)C
InChI
InChI=1S/C15H22O2/c1-11-6-5-8-15(4)13(17-15)10-14(2,3)9-7-12(11)16/h6-7,9,13H,5,8,10H2,1-4H3/b9-7+,11-6-
InChIKey
UXYYOHOTPOQJPD-MHLOZHTBSA-N
Compound name
(4Z,7E)-1,5,9,9-tetramethyl-12-oxabicyclo[9.1.0]dodeca-4,7-dien-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

234.16199 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 235.169266 149.1
[M+Na]+ 257.151208 159.4
[M-H]- 233.154714 153.7
[M+NH4]+ 252.195813 164.1
[M+K]+ 273.125148 160.7
[M+H-H2O]+ 217.159250 148.6
[M+HCOO]- 279.160191 167.0
[M+CH3COO]- 293.175841 191.8
[M+Na-2H]- 255.136656 155.3
[M]+ 234.16144142 151.6
[M]- 234.16253858 151.6
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

No patent data available for this compound.