CID 5283010

12-oxo-13-hydroxy-9-octadecenoic acid

Structural Information

Molecular Formula
C18H32O4
SMILES
CCCCCC(C(=O)C/C=C/CCCCCCCC(=O)O)O
InChI
InChI=1S/C18H32O4/c1-2-3-10-13-16(19)17(20)14-11-8-6-4-5-7-9-12-15-18(21)22/h8,11,16,19H,2-7,9-10,12-15H2,1H3,(H,21,22)/b11-8+
InChIKey
FRHVCDKYCGTKJM-DHZHZOJOSA-N
Compound name
(E)-13-hydroxy-12-oxooctadec-9-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

312.23007 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.237346 183.2
[M+Na]+ 335.219288 184.7
[M-H]- 311.222794 178.6
[M+NH4]+ 330.263893 196.1
[M+K]+ 351.193228 181.1
[M+H-H2O]+ 295.227330 176.7
[M+HCOO]- 357.228271 198.5
[M+CH3COO]- 371.243921 205.1
[M+Na-2H]- 333.204736 179.1
[M]+ 312.22952142 186.8
[M]- 312.23061858 186.8
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

patents stripe