CID 52924035

Pc(p-20:0/22:4(7z,10z,13z,16z))

Structural Information

Molecular Formula
C50H93NO7P
SMILES
CCCCCCCCCCCCCCCCCC/C=C\OC[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/C50H92NO7P/c1-6-8-10-12-14-16-18-20-22-24-26-27-29-31-33-35-37-39-41-43-50(52)58-49(48-57-59(53,54)56-46-44-51(3,4)5)47-55-45-42-40-38-36-34-32-30-28-25-23-21-19-17-15-13-11-9-7-2/h14,16,20,22,26-27,31,33,42,45,49H,6-13,15,17-19,21,23-25,28-30,32,34-41,43-44,46-48H2,1-5H3/p+1/b16-14-,22-20-,27-26-,33-31-,45-42-/t49-/m1/s1
InChIKey
NLEDXBSUDVLSEN-UFFJXODHSA-O
Compound name
2-[[(2R)-2-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyl]oxy-3-[(Z)-icos-1-enoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

850.66895 Da
Monoisotopic Mass

16.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 851.67623 304.0
[M+Na]+ 873.65817 306.1
[M-H]- 849.66167 295.0
[M+NH4]+ 868.70277 310.7
[M+K]+ 889.63211 310.4
[M+H-H2O]+ 833.66621 287.7
[M+HCOO]- 895.66715 311.1
[M+CH3COO]- 909.68280 302.5
[M+Na-2H]- 871.64362 280.9
[M]+ 850.66840 301.5
[M]- 850.66950 301.5
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.