CID 52923865

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

Structural Information

Molecular Formula
C50H91NO7P
SMILES
CCCCCCCCCCCCCCCCCCCCOC[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/C50H90NO7P/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/h8,10,14,16,20,22,26-27,31,33,37,39,49H,6-7,9,11-13,15,17-19,21,23-25,28-30,32,34-36,38,40-48H2,1-5H3/p+1/b10-8-,16-14-,22-20-,27-26-,33-31-,39-37-/t49-/m1/s1
InChIKey
CMUBJJYJAQLOOD-XSOFIKLRSA-O
Compound name
2-[[(2R)-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-icosoxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

848.6533 Da
Monoisotopic Mass

15.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 849.66058 302.0
[M+Na]+ 871.64252 304.7
[M-H]- 847.64602 293.8
[M+NH4]+ 866.68712 309.0
[M+K]+ 887.61646 308.5
[M+H-H2O]+ 831.65056 285.8
[M+HCOO]- 893.65150 310.0
[M+CH3COO]- 907.66715 301.2
[M+Na-2H]- 869.62797 279.4
[M]+ 848.65275 299.3
[M]- 848.65385 299.3
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.