CID 20833812

Lpa 18:3

Structural Information

Molecular Formula
C21H37O7P
SMILES
CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OCC(COP(=O)(O)O)O
InChI
InChI=1S/C21H37O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(23)27-18-20(22)19-28-29(24,25)26/h3-4,6-7,9-10,20,22H,2,5,8,11-19H2,1H3,(H2,24,25,26)/b4-3-,7-6-,10-9-
InChIKey
DVNZKWQUAXJYGB-PDBXOOCHSA-N
Compound name
(2-hydroxy-3-phosphonooxypropyl) (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

12
Patents

432.2277 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 433.23498 202.6
[M+Na]+ 455.21692 206.6
[M-H]- 431.22042 196.9
[M+NH4]+ 450.26152 203.0
[M+K]+ 471.19086 200.9
[M+H-H2O]+ 415.22496 193.3
[M+HCOO]- 477.22590 212.9
[M+CH3COO]- 491.24155 220.5
[M+Na-2H]- 453.20237 189.1
[M]+ 432.22715 198.8
[M]- 432.22825 198.8
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

patents stripe