CID 52929604

Pa(o-18:0/22:4(7z,10z,13z,16z))

Structural Information

Molecular Formula
C43H79O7P
SMILES
CCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)(O)O)OC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC
InChI
InChI=1S/C43H79O7P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-43(44)50-42(41-49-51(45,46)47)40-48-39-37-35-33-31-29-27-25-20-18-16-14-12-10-8-6-4-2/h11,13,17,19,22-23,26,28,42H,3-10,12,14-16,18,20-21,24-25,27,29-41H2,1-2H3,(H2,45,46,47)/b13-11-,19-17-,23-22-,28-26-/t42-/m1/s1
InChIKey
KEWJNGITRMVSAJ-PTMYNLRVSA-N
Compound name
[(2R)-1-octadecoxy-3-phosphonooxypropan-2-yl] (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

738.55634 Da
Monoisotopic Mass

14.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 739.56362 278.0
[M+Na]+ 761.54556 279.5
[M-H]- 737.54906 264.9
[M+NH4]+ 756.59016 280.3
[M+K]+ 777.51950 282.5
[M+H-H2O]+ 721.55360 267.3
[M+HCOO]- 783.55454 282.0
[M+CH3COO]- 797.57019 283.5
[M+Na-2H]- 759.53101 256.1
[M]+ 738.55579 275.3
[M]- 738.55689 275.3
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.