CID 53481738

Pc(o-18:2(9z,12z)/20:0)

Structural Information

Molecular Formula
C46H91NO7P
SMILES
CCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COCCCCCCCC/C=C\C/C=C\CCCCC)COP(=O)(O)OCC[N+](C)(C)C
InChI
InChI=1S/C46H90NO7P/c1-6-8-10-12-14-16-18-20-22-24-25-27-29-31-33-35-37-39-46(48)54-45(44-53-55(49,50)52-42-40-47(3,4)5)43-51-41-38-36-34-32-30-28-26-23-21-19-17-15-13-11-9-7-2/h15,17,21,23,45H,6-14,16,18-20,22,24-44H2,1-5H3/p+1/b17-15-,23-21-/t45-/m1/s1
InChIKey
MOCFTDNEKLRJLC-HRGHQQQCSA-O
Compound name
2-[hydroxy-[(2R)-2-icosanoyloxy-3-[(9Z,12Z)-octadeca-9,12-dienoxy]propoxy]phosphoryl]oxyethyl-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

1
Patents

800.6533 Da
Monoisotopic Mass

15.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 801.66058 297.3
[M+Na]+ 823.64252 298.6
[M+NH4]+ 818.68712 271.2
[M+K]+ 839.61646 303.2
[M-H]- 799.64602 290.7
[M+Na-2H]- 821.62797 283.5
[M]+ 800.65275 296.5
[M]- 800.65385 296.5
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

patents stripe