CID 11646044

124333-53-5

Structural Information

Molecular Formula
C21H36O4
SMILES
CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)OC(CO)CO
InChI
InChI=1S/C21H36O4/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/h6-7,9-10,12-13,20,22-23H,2-5,8,11,14-19H2,1H3/b7-6-,10-9-,13-12-
InChIKey
BXAXVVVVPFELOK-QNEBEIHSSA-N
Compound name
1,3-dihydroxypropan-2-yl (6Z,9Z,12Z)-octadeca-6,9,12-trienoate
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

10
Patents

352.26135 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 353.26863 195.0
[M+Na]+ 375.25057 195.9
[M-H]- 351.25407 189.9
[M+NH4]+ 370.29517 206.6
[M+K]+ 391.22451 190.5
[M+H-H2O]+ 335.25861 188.1
[M+HCOO]- 397.25955 210.6
[M+CH3COO]- 411.27520 210.4
[M+Na-2H]- 373.23602 190.7
[M]+ 352.26080 199.4
[M]- 352.26190 199.4
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