CID 53480978

Mg(18:3(6z,9z,12z)/0:0/0:0)

Structural Information

Molecular Formula
C21H36O4
SMILES
CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)OC[C@H](CO)O
InChI
InChI=1S/C21H36O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-19-20(23)18-22/h6-7,9-10,12-13,20,22-23H,2-5,8,11,14-19H2,1H3/b7-6-,10-9-,13-12-/t20-/m0/s1
InChIKey
XQBHBEXBUZDCRY-FFXVNFNPSA-N
Compound name
[(2S)-2,3-dihydroxypropyl] (6Z,9Z,12Z)-octadeca-6,9,12-trienoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

352.26135 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 353.26863 194.1
[M+Na]+ 375.25057 199.2
[M+NH4]+ 370.29517 197.2
[M+K]+ 391.22451 192.6
[M-H]- 351.25407 189.5
[M+Na-2H]- 373.23602 191.1
[M]+ 352.26080 192.8
[M]- 352.26190 192.8
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.