CID 52924037

Pc(p-20:0/22:6(4z,7z,10z,13z,16z,19z))

Structural Information

Molecular Formula
C50H89NO7P
SMILES
CCCCCCCCCCCCCCCCCC/C=C\OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C50H88NO7P/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/h8,10,14,16,20,22,26-27,31,33,37,39,42,45,49H,6-7,9,11-13,15,17-19,21,23-25,28-30,32,34-36,38,40-41,43-44,46-48H2,1-5H3/p+1/b10-8-,16-14-,22-20-,27-26-,33-31-,39-37-,45-42-/t49-/m1/s1
InChIKey
PBCGCYPCACHPOW-DLKGOUNDSA-O
Compound name
2-[[(2R)-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[(Z)-icos-1-enoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

846.6377 Da
Monoisotopic Mass

15.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 847.64498 300.1
[M+Na]+ 869.62692 303.4
[M-H]- 845.63042 292.8
[M+NH4]+ 864.67152 307.4
[M+K]+ 885.60086 306.7
[M+H-H2O]+ 829.63496 283.9
[M+HCOO]- 891.63590 308.9
[M+CH3COO]- 905.65155 299.8
[M+Na-2H]- 867.61237 278.0
[M]+ 846.63715 297.2
[M]- 846.63825 297.2
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.