CID 52923807

Pc(o-18:0/22:4(7z,10z,13z,16z))

Structural Information

Molecular Formula
C48H91NO7P
SMILES
CCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC
InChI
InChI=1S/C48H90NO7P/c1-6-8-10-12-14-16-18-20-22-24-25-26-27-29-31-33-35-37-39-41-48(50)56-47(46-55-57(51,52)54-44-42-49(3,4)5)45-53-43-40-38-36-34-32-30-28-23-21-19-17-15-13-11-9-7-2/h14,16,20,22,25-26,29,31,47H,6-13,15,17-19,21,23-24,27-28,30,32-46H2,1-5H3/p+1/b16-14-,22-20-,26-25-,31-29-/t47-/m1/s1
InChIKey
JNARUQNCSCUODB-HXVMWHSPSA-O
Compound name
2-[[(2R)-2-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyl]oxy-3-octadecoxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

824.6533 Da
Monoisotopic Mass

15.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 825.66058 300.0
[M+Na]+ 847.64252 301.8
[M-H]- 823.64602 290.9
[M+NH4]+ 842.68712 306.4
[M+K]+ 863.61646 305.7
[M+H-H2O]+ 807.65056 283.8
[M+HCOO]- 869.65150 307.1
[M+CH3COO]- 883.66715 298.7
[M+Na-2H]- 845.62797 277.1
[M]+ 824.65275 297.5
[M]- 824.65385 297.5
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

No patent data available for this compound.