CID 52926032

Ps(14:0/18:4(6z,9z,12z,15z))

Structural Information

Molecular Formula
C38H66NO10P
SMILES
CCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](C(=O)O)N)OC(=O)CCCC/C=C\C/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C38H66NO10P/c1-3-5-7-9-11-13-15-16-17-18-20-22-24-26-28-30-37(41)49-34(32-47-50(44,45)48-33-35(39)38(42)43)31-46-36(40)29-27-25-23-21-19-14-12-10-8-6-4-2/h5,7,11,13,16-17,20,22,34-35H,3-4,6,8-10,12,14-15,18-19,21,23-33,39H2,1-2H3,(H,42,43)(H,44,45)/b7-5-,13-11-,17-16-,22-20-/t34-,35+/m1/s1
InChIKey
ZBGNLOGGVFPDKN-DZWVQNSRSA-N
Compound name
(2S)-2-amino-3-[hydroxy-[(2R)-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxy-3-tetradecanoyloxypropoxy]phosphoryl]oxypropanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

727.44244 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 728.44972 267.9
[M+Na]+ 750.43166 272.3
[M-H]- 726.43516 266.4
[M+NH4]+ 745.47626 276.0
[M+K]+ 766.40560 272.2
[M+H-H2O]+ 710.43970 258.5
[M+HCOO]- 772.44064 265.2
[M+CH3COO]- 786.45629 280.1
[M+Na-2H]- 748.41711 249.2
[M]+ 727.44189 264.3
[M]- 727.44299 264.3
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.