CID 52923833

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

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
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 298.2
[M+Na]+ 823.64252 299.2
[M-H]- 799.64602 288.2
[M+NH4]+ 818.68712 304.0
[M+K]+ 839.61646 303.2
[M+H-H2O]+ 783.65056 282.1
[M+HCOO]- 845.65150 304.4
[M+CH3COO]- 859.66715 296.2
[M+Na-2H]- 821.62797 275.1
[M]+ 800.65275 295.9
[M]- 800.65385 295.9
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.