CID 5282968

9-hydroxy-12-oxo-10-octadecenoic acid

Structural Information

Molecular Formula
C18H32O4
SMILES
CCCCCCC(=O)/C=C/C(CCCCCCCC(=O)O)O
InChI
InChI=1S/C18H32O4/c1-2-3-4-8-11-16(19)14-15-17(20)12-9-6-5-7-10-13-18(21)22/h14-15,17,20H,2-13H2,1H3,(H,21,22)/b15-14+
InChIKey
YTQIAEGEKPKZHB-CCEZHUSRSA-N
Compound name
(E)-9-hydroxy-12-oxooctadec-10-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

312.23007 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.23735 183.2
[M+Na]+ 335.21929 184.7
[M-H]- 311.22279 178.6
[M+NH4]+ 330.26389 196.1
[M+K]+ 351.19323 181.1
[M+H-H2O]+ 295.22733 176.7
[M+HCOO]- 357.22827 198.5
[M+CH3COO]- 371.24392 205.1
[M+Na-2H]- 333.20474 179.1
[M]+ 312.22952 186.8
[M]- 312.23062 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

literature stripe

Patent stripe

patents stripe