CID 52929425

Pa(22:6(4z,7z,10z,13z,16z,19z)/19:0)

Structural Information

Molecular Formula
C44H75O8P
SMILES
CCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)COP(=O)(O)O
InChI
InChI=1S/C44H75O8P/c1-3-5-7-9-11-13-15-17-19-21-22-23-25-26-28-30-32-34-36-38-43(45)50-40-42(41-51-53(47,48)49)52-44(46)39-37-35-33-31-29-27-24-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,22-23,26,28,32,34,42H,3-4,6,8-10,12,14-16,18,20-21,24-25,27,29-31,33,35-41H2,1-2H3,(H2,47,48,49)/b7-5-,13-11-,19-17-,23-22-,28-26-,34-32-/t42-/m1/s1
InChIKey
MHJJOSQKIGGEKN-KGWGELHYSA-N
Compound name
[(2R)-2-nonadecanoyloxy-3-phosphonooxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

762.51996 Da
Monoisotopic Mass

13.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 763.52724 279.0
[M+Na]+ 785.50918 282.3
[M-H]- 761.51268 270.3
[M+NH4]+ 780.55378 284.7
[M+K]+ 801.48312 284.6
[M+H-H2O]+ 745.51722 269.1
[M+HCOO]- 807.51816 282.7
[M+CH3COO]- 821.53381 284.7
[M+Na-2H]- 783.49463 258.4
[M]+ 762.51941 276.8
[M]- 762.52051 276.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.