CID 6446781

(r-(e,e))-6,10-dimethyl-12-(3,3-dimethyloxiranyl)-5,9-dodecadien-2-one

Structural Information

Molecular Formula
C18H30O2
SMILES
C/C(=C\CCC(=O)C)/CC/C=C(\C)/CC[C@@H]1C(O1)(C)C
InChI
InChI=1S/C18H30O2/c1-14(10-7-11-16(3)19)8-6-9-15(2)12-13-17-18(4,5)20-17/h9-10,17H,6-8,11-13H2,1-5H3/b14-10+,15-9+/t17-/m1/s1
InChIKey
VZUCBUQOWZRZJJ-VRJBOTSMSA-N
Compound name
(5E,9E)-12-[(2R)-3,3-dimethyloxiran-2-yl]-6,10-dimethyldodeca-5,9-dien-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

278.22458 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 279.23186 169.4
[M+Na]+ 301.21380 175.7
[M-H]- 277.21730 173.8
[M+NH4]+ 296.25840 181.9
[M+K]+ 317.18774 173.6
[M+H-H2O]+ 261.22184 163.9
[M+HCOO]- 323.22278 186.6
[M+CH3COO]- 337.23843 207.1
[M+Na-2H]- 299.19925 169.2
[M]+ 278.22403 176.5
[M]- 278.22513 176.5
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.