CID 5282918

3-hydroxyeicosanoic acid

Structural Information

Molecular Formula
C20H40O3
SMILES
CCCCCCCCCCCCCCCCCC(CC(=O)O)O
InChI
InChI=1S/C20H40O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19(21)18-20(22)23/h19,21H,2-18H2,1H3,(H,22,23)
InChIKey
XXKHCFPQYSMGCI-UHFFFAOYSA-N
Compound name
3-hydroxyicosanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

86
Patents

328.29776 Da
Monoisotopic Mass

7.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 329.30504 192.1
[M+Na]+ 351.28698 192.4
[M-H]- 327.29048 186.9
[M+NH4]+ 346.33158 204.6
[M+K]+ 367.26092 188.4
[M+H-H2O]+ 311.29502 185.2
[M+HCOO]- 373.29596 207.1
[M+CH3COO]- 387.31161 210.5
[M+Na-2H]- 349.27243 188.1
[M]+ 328.29721 197.1
[M]- 328.29831 197.1
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

No patent data available for this compound.