CID 102450

13,14-dihydroxydocosanoic acid

Structural Information

Molecular Formula
C22H44O4
SMILES
CCCCCCCCC(C(CCCCCCCCCCCC(=O)O)O)O
InChI
InChI=1S/C22H44O4/c1-2-3-4-5-11-14-17-20(23)21(24)18-15-12-9-7-6-8-10-13-16-19-22(25)26/h20-21,23-24H,2-19H2,1H3,(H,25,26)
InChIKey
KXWWULNBUIUDOT-UHFFFAOYSA-N
Compound name
13,14-dihydroxydocosanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

2
References

52
Patents

372.32397 Da
Monoisotopic Mass

7.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 373.33125 204.2
[M+Na]+ 395.31319 202.8
[M-H]- 371.31669 197.2
[M+NH4]+ 390.35779 201.6
[M+K]+ 411.28713 198.7
[M+H-H2O]+ 355.32123 197.0
[M+HCOO]- 417.32217 207.8
[M+CH3COO]- 431.33782 216.7
[M+Na-2H]- 393.29864 197.5
[M]+ 372.32342 208.8
[M]- 372.32452 208.8
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