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]+ 329.23226 186.2
[M+Na]+ 351.21420 187.0
[M-H]- 327.21770 180.2
[M+NH4]+ 346.25880 197.6
[M+K]+ 367.18814 183.7
[M+H-H2O]+ 311.22224 179.9
[M+HCOO]- 373.22318 199.3
[M+CH3COO]- 387.23883 205.6
[M+Na-2H]- 349.19965 180.5
[M]+ 328.22443 188.7
[M]- 328.22553 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.