CID 131752029

Humulene-8-hydroperoxide

Structural Information

Molecular Formula
C15H24O2
SMILES
C/C/1=C/CC(/C=C/C(/C(=C\CC1)/C)OO)(C)C
InChI
InChI=1S/C15H24O2/c1-12-6-5-7-13(2)14(17-16)9-11-15(3,4)10-8-12/h7-9,11,14,16H,5-6,10H2,1-4H3/b11-9+,12-8-,13-7-
InChIKey
MMMUNNUIKCPGAL-RTTFEGKLSA-N
Compound name
(1Z,4E,8Z)-3-hydroperoxy-2,6,6,9-tetramethylcycloundeca-1,4,8-triene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

236.17763 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 237.18491 153.1
[M+Na]+ 259.16685 160.5
[M-H]- 235.17035 153.6
[M+NH4]+ 254.21145 170.4
[M+K]+ 275.14079 158.9
[M+H-H2O]+ 219.17489 151.5
[M+HCOO]- 281.17583 172.5
[M+CH3COO]- 295.19148 186.9
[M+Na-2H]- 257.15230 155.7
[M]+ 236.17708 150.7
[M]- 236.17818 150.7
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.