CID 52923664

Pc(22:4(7z,10z,13z,16z)/22:1(11z))

Structural Information

Molecular Formula
C52H95NO8P
SMILES
CCCCCCCCCC/C=C\CCCCCCCCCC(=O)O[C@H](COC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)COP(=O)(O)OCC[N+](C)(C)C
InChI
InChI=1S/C52H94NO8P/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/h14,16,20,22,25-28,32,34,50H,6-13,15,17-19,21,23-24,29-31,33,35-49H2,1-5H3/p+1/b16-14-,22-20-,27-25-,28-26-,34-32-/t50-/m1/s1
InChIKey
SOHQGUCIQREVCR-HTUDFSPASA-O
Compound name
2-[[(2R)-3-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyl]oxy-2-[(Z)-docos-11-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

892.6795 Da
Monoisotopic Mass

16.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 893.68678 309.8
[M+Na]+ 915.66872 312.1
[M-H]- 891.67222 303.1
[M+NH4]+ 910.71332 319.2
[M+K]+ 931.64266 317.2
[M+H-H2O]+ 875.67676 294.2
[M+HCOO]- 937.67770 314.4
[M+CH3COO]- 951.69335 308.0
[M+Na-2H]- 913.65417 286.9
[M]+ 892.67895 308.4
[M]- 892.68005 308.4
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.