CID 52925479

Ps(18:3(6z,9z,12z)/14:1(9z))

Structural Information

Molecular Formula
C38H66NO10P
SMILES
CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](C(=O)O)N)OC(=O)CCCCCCC/C=C\CCCC
InChI
InChI=1S/C38H66NO10P/c1-3-5-7-9-11-13-15-16-17-18-20-21-23-25-27-29-36(40)46-31-34(32-47-50(44,45)48-33-35(39)38(42)43)49-37(41)30-28-26-24-22-19-14-12-10-8-6-4-2/h10-13,16-17,20-21,34-35H,3-9,14-15,18-19,22-33,39H2,1-2H3,(H,42,43)(H,44,45)/b12-10-,13-11-,17-16-,21-20-/t34-,35+/m1/s1
InChIKey
JPFYCYVASJVAFE-YAQWZIMWSA-N
Compound name
(2S)-2-amino-3-[hydroxy-[(2R)-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxy-2-[(Z)-tetradec-9-enoyl]oxypropoxy]phosphoryl]oxypropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

727.44244 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 728.44972 266.6
[M+Na]+ 750.43166 271.2
[M+NH4]+ 745.47626 273.4
[M+K]+ 766.40560 271.7
[M-H]- 726.43516 264.0
[M+Na-2H]- 748.41711 269.1
[M]+ 727.44189 267.6
[M]- 727.44299 267.6
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

No patent data available for this compound.