CID 52923720

Pc(22:6(4z,7z,10z,13z,16z,19z)/21:0)

Structural Information

Molecular Formula
C51H91NO8P
SMILES
CCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)COP(=O)(O)OCC[N+](C)(C)C
InChI
InChI=1S/C51H90NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-29-31-33-35-37-39-41-43-50(53)57-47-49(48-59-61(55,56)58-46-45-52(3,4)5)60-51(54)44-42-40-38-36-34-32-30-27-25-23-21-19-17-15-13-11-9-7-2/h8,10,14,16,20,22,26,28,31,33,37,39,49H,6-7,9,11-13,15,17-19,21,23-25,27,29-30,32,34-36,38,40-48H2,1-5H3/p+1/b10-8-,16-14-,22-20-,28-26-,33-31-,39-37-/t49-/m1/s1
InChIKey
WFGUFVINDDCAQY-SGWBBUBPSA-O
Compound name
2-[[(2R)-3-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-2-henicosanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

876.64825 Da
Monoisotopic Mass

15.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 877.65553 304.9
[M+Na]+ 899.63747 308.1
[M-H]- 875.64097 299.5
[M+NH4]+ 894.68207 314.7
[M+K]+ 915.61141 312.3
[M+H-H2O]+ 859.64551 289.5
[M+HCOO]- 921.64645 310.8
[M+CH3COO]- 935.66210 304.1
[M+Na-2H]- 897.62292 282.9
[M]+ 876.64770 303.2
[M]- 876.64880 303.2
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.