CID 131752865

(9r,10s,12z)-9,10-dihydroxy-8-oxo-12-octadecenoic acid

Structural Information

Molecular Formula
C18H32O5
SMILES
CCCCC/C=C/CC(C(C(=O)CCCCCCC(=O)O)O)O
InChI
InChI=1S/C18H32O5/c1-2-3-4-5-6-9-12-15(19)18(23)16(20)13-10-7-8-11-14-17(21)22/h6,9,15,18-19,23H,2-5,7-8,10-14H2,1H3,(H,21,22)/b9-6+
InChIKey
NIOKCFABUMZUDL-RMKNXTFCSA-N
Compound name
(E)-9,10-dihydroxy-8-oxooctadec-12-enoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

328.22498 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 329.232256 186.2
[M+Na]+ 351.214198 187.0
[M-H]- 327.217704 180.2
[M+NH4]+ 346.258803 197.6
[M+K]+ 367.188138 183.7
[M+H-H2O]+ 311.222240 179.9
[M+HCOO]- 373.223181 199.3
[M+CH3COO]- 387.238831 205.6
[M+Na-2H]- 349.199646 180.5
[M]+ 328.22443142 188.7
[M]- 328.22552858 188.7
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.