CID 53480968

Mg(0:0/22:2(13z,16z)/0:0)

Structural Information

Molecular Formula
C25H46O4
SMILES
CCCCC/C=C\C/C=C\CCCCCCCCCCCC(=O)OC(CO)CO
InChI
InChI=1S/C25H46O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25(28)29-24(22-26)23-27/h6-7,9-10,24,26-27H,2-5,8,11-23H2,1H3/b7-6-,10-9-
InChIKey
PFISEVUKDJTNGO-HZJYTTRNSA-N
Compound name
1,3-dihydroxypropan-2-yl (13Z,16Z)-docosa-13,16-dienoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

1
Patents

410.3396 Da
Monoisotopic Mass

7.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 411.34688 213.7
[M+Na]+ 433.32882 212.6
[M-H]- 409.33232 207.7
[M+NH4]+ 428.37342 210.5
[M+K]+ 449.30276 206.9
[M+H-H2O]+ 393.33686 206.0
[M+HCOO]- 455.33780 220.1
[M+CH3COO]- 469.35345 223.6
[M+Na-2H]- 431.31427 207.4
[M]+ 410.33905 220.5
[M]- 410.34015 220.5
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