CID 171119172

9s-hphtre

Structural Information

Molecular Formula
C16H26O4
SMILES
CCC/C=C\C=C\[C@H](C/C=C\CCCCC(=O)O)OO
InChI
InChI=1S/C16H26O4/c1-2-3-4-6-9-12-15(20-19)13-10-7-5-8-11-14-16(17)18/h4,6-7,9-10,12,15,19H,2-3,5,8,11,13-14H2,1H3,(H,17,18)/b6-4-,10-7-,12-9+/t15-/m1/s1
InChIKey
AUZJQVBAOHTWPL-FJQSMFNXSA-N
Compound name
(6Z,9S,10E,12Z)-9-hydroperoxyhexadeca-6,10,12-trienoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

282.1831 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 283.19038 172.6
[M+Na]+ 305.17232 175.6
[M-H]- 281.17582 168.4
[M+NH4]+ 300.21692 186.9
[M+K]+ 321.14626 171.4
[M+H-H2O]+ 265.18036 166.6
[M+HCOO]- 327.18130 189.9
[M+CH3COO]- 341.19695 196.2
[M+Na-2H]- 303.15777 170.9
[M]+ 282.18255 175.2
[M]- 282.18365 175.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.