CID 53245830

Refchem:1093100

Structural Information

Molecular Formula
C24H36O3
SMILES
CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OCCO
InChI
InChI=1S/C24H36O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24(26)27-23-22-25/h3-4,6-7,9-10,12-13,15-16,18-19,25H,2,5,8,11,14,17,20-23H2,1H3/b4-3-,7-6-,10-9-,13-12-,16-15-,19-18-
InChIKey
CXWASNUDKUTFPQ-KUBAVDMBSA-N
Compound name
2-hydroxyethyl (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

1
Patents

372.26645 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 373.27373 199.6
[M+Na]+ 395.25567 201.3
[M-H]- 371.25917 195.6
[M+NH4]+ 390.30027 211.3
[M+K]+ 411.22961 193.2
[M+H-H2O]+ 355.26371 192.5
[M+HCOO]- 417.26465 217.3
[M+CH3COO]- 431.28030 214.8
[M+Na-2H]- 393.24112 195.8
[M]+ 372.26590 204.1
[M]- 372.26700 204.1
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