CID 5282918

3-hydroxyicosanoic 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

73
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

literature stripe

Patent stripe

patents stripe