CID 72551579

20-hepe

Structural Information

Molecular Formula
C20H30O3
SMILES
C(C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCO)CC(=O)O
InChI
InChI=1S/C20H30O3/c21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20(22)23/h1,3-4,6-7,9-10,12-13,15,21H,2,5,8,11,14,16-19H2,(H,22,23)/b3-1-,6-4-,9-7-,12-10-,15-13-
InChIKey
PPMOWWAALQWWLJ-NUKMUHRASA-N
Compound name
(5Z,8Z,11Z,14Z,17Z)-20-hydroxyicosa-5,8,11,14,17-pentaenoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

33
Patents

318.21948 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 319.22676 184.1
[M+Na]+ 341.20870 186.5
[M-H]- 317.21220 179.3
[M+NH4]+ 336.25330 197.1
[M+K]+ 357.18264 179.0
[M+H-H2O]+ 301.21674 177.7
[M+HCOO]- 363.21768 201.2
[M+CH3COO]- 377.23333 202.4
[M+Na-2H]- 339.19415 181.7
[M]+ 318.21893 185.9
[M]- 318.22003 185.9
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