CID 131801685

Mg(0:0/24:6(6z,9z,12z,15z,18z,21z)/0:0)

Structural Information

Molecular Formula
C28H44O4
SMILES
CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=O)OC(CO)CO
InChI
InChI=1S/C28H44O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-28(31)32-27(25-29)26-30/h4-5,7-8,10-11,13-14,16-17,19-20,27,29-30H,2-3,6,9,12,15,18,21-26H2,1H3/b5-4-,8-7-,11-10-,14-13-,17-16-,20-19-
InChIKey
AVASJSIRAIRDIT-JDPCYWKWSA-N
Compound name
1,3-dihydroxypropan-2-yl (6Z,9Z,12Z,15Z,18Z,21Z)-pentacosa-6,9,12,15,18,21-hexaenoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

444.32397 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 445.33125 220.5
[M+Na]+ 467.31319 222.6
[M-H]- 443.31669 205.1
[M+NH4]+ 462.35779 213.9
[M+K]+ 483.28713 210.8
[M+H-H2O]+ 427.32123 212.7
[M+HCOO]- 489.32217 224.5
[M+CH3COO]- 503.33782 226.9
[M+Na-2H]- 465.29864 212.9
[M]+ 444.32342 212.3
[M]- 444.32452 212.3
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

No patent data available for this compound.