CID 52922686

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

Structural Information

Molecular Formula
C44H81NO8P
SMILES
CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCC/C=C\C/C=C\C/C=C\CCCCC
InChI
InChI=1S/C44H80NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h15,17,20-23,27,29,42H,6-14,16,18-19,24-26,28,30-41H2,1-5H3/p+1/b17-15-,22-20-,23-21-,29-27-/t42-/m1/s1
InChIKey
KATPUHPZOZWFBR-ZBFGQIGBSA-O
Compound name
2-[hydroxy-[(2R)-2-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxy-3-[(Z)-octadec-9-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

4
Patents

782.57 Da
Monoisotopic Mass

12.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 783.57728 286.1
[M+Na]+ 805.55922 288.8
[M+NH4]+ 800.60382 263.1
[M+K]+ 821.53316 295.1
[M-H]- 781.56272 280.7
[M+Na-2H]- 803.54467 274.1
[M]+ 782.56945 286.4
[M]- 782.57055 286.4
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.