CID 52923484

Pc(44:6)

Structural Information

Molecular Formula
C52H93NO8P
SMILES
CCCCCCCCCCCCCCCCCCCCCC(=O)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/C52H92NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-44-51(54)58-48-50(49-60-62(56,57)59-47-46-53(3,4)5)61-52(55)45-43-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h9,11,15,17,21,23,27,29,33,35,39,41,50H,6-8,10,12-14,16,18-20,22,24-26,28,30-32,34,36-38,40,42-49H2,1-5H3/p+1/b11-9-,17-15-,23-21-,29-27-,35-33-,41-39-/t50-/m1/s1
InChIKey
JXDZERIFECEXES-ZGUOUDEJSA-O
Compound name
2-[[(2R)-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-docosanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

890.6639 Da
Monoisotopic Mass

15.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 891.67118 307.9
[M+Na]+ 913.65312 310.9
[M-H]- 889.65662 302.0
[M+NH4]+ 908.69772 317.6
[M+K]+ 929.62706 315.5
[M+H-H2O]+ 873.66116 292.4
[M+HCOO]- 935.66210 313.4
[M+CH3COO]- 949.67775 306.7
[M+Na-2H]- 911.63857 285.5
[M]+ 890.66335 306.3
[M]- 890.66445 306.3
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.