CID 54097868

Hydroxyketostearic acid

Structural Information

Molecular Formula
C18H34O4
SMILES
CCCCCCCCCCCCCCCC(C(=O)C(=O)O)O
InChI
InChI=1S/C18H34O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(19)17(20)18(21)22/h16,19H,2-15H2,1H3,(H,21,22)
InChIKey
MYKUSIWXHVLDRP-UHFFFAOYSA-N
Compound name
3-hydroxy-2-oxooctadecanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

9
Patents

314.2457 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.25298 184.6
[M+Na]+ 337.23492 185.7
[M-H]- 313.23842 179.9
[M+NH4]+ 332.27952 197.5
[M+K]+ 353.20886 182.8
[M+H-H2O]+ 297.24296 178.1
[M+HCOO]- 359.24390 199.8
[M+CH3COO]- 373.25955 206.6
[M+Na-2H]- 335.22037 180.6
[M]+ 314.24515 189.0
[M]- 314.24625 189.0
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