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]+ 237.184906 153.1
[M+Na]+ 259.166848 160.5
[M-H]- 235.170354 153.6
[M+NH4]+ 254.211453 170.4
[M+K]+ 275.140788 158.9
[M+H-H2O]+ 219.174890 151.5
[M+HCOO]- 281.175831 172.5
[M+CH3COO]- 295.191481 186.9
[M+Na-2H]- 257.152296 155.7
[M]+ 236.17708142 150.7
[M]- 236.17817858 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.