CID 53480962

Mg(0:0/18:4(6z,9z,12z,15z)/0:0)

Structural Information

Molecular Formula
C21H34O4
SMILES
CC/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=O)OC(CO)CO
InChI
InChI=1S/C21H34O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-20(18-22)19-23/h3-4,6-7,9-10,12-13,20,22-23H,2,5,8,11,14-19H2,1H3/b4-3-,7-6-,10-9-,13-12-
InChIKey
WNCUAIVHPMNYAK-LTKCOYKYSA-N
Compound name
1,3-dihydroxypropan-2-yl (6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

1
Patents

350.2457 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 351.25298 193.5
[M+Na]+ 373.23492 194.9
[M-H]- 349.23842 188.5
[M+NH4]+ 368.27952 205.2
[M+K]+ 389.20886 188.9
[M+H-H2O]+ 333.24296 186.7
[M+HCOO]- 395.24390 209.3
[M+CH3COO]- 409.25955 209.0
[M+Na-2H]- 371.22037 189.3
[M]+ 350.24515 197.2
[M]- 350.24625 197.2
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