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]+ 283.190376 172.6
[M+Na]+ 305.172318 175.6
[M-H]- 281.175824 168.4
[M+NH4]+ 300.216923 186.9
[M+K]+ 321.146258 171.4
[M+H-H2O]+ 265.180360 166.6
[M+HCOO]- 327.181301 189.9
[M+CH3COO]- 341.196951 196.2
[M+Na-2H]- 303.157766 170.9
[M]+ 282.18255142 175.2
[M]- 282.18364858 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.