CID 5313310

Pc(17:0/22:5(7z,10z,13z,16z,19z))

Structural Information

Molecular Formula
C47H85NO8P
SMILES
CCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C47H84NO8P/c1-6-8-10-12-14-16-18-20-22-23-24-25-26-28-30-32-34-36-38-40-47(50)56-45(44-55-57(51,52)54-42-41-48(3,4)5)43-53-46(49)39-37-35-33-31-29-27-21-19-17-15-13-11-9-7-2/h8,10,14,16,20,22,24-25,28,30,45H,6-7,9,11-13,15,17-19,21,23,26-27,29,31-44H2,1-5H3/p+1/b10-8-,16-14-,22-20-,25-24-,30-28-/t45-/m1/s1
InChIKey
ZVSXKJXCODHGBN-BETHSQCDSA-O
Compound name
2-[[(2R)-2-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxy-3-heptadecanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

822.60126 Da
Monoisotopic Mass

13.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 823.60854 294.7
[M+Na]+ 845.59048 298.0
[M-H]- 821.59398 289.9
[M+NH4]+ 840.63508 304.2
[M+K]+ 861.56442 300.9
[M+H-H2O]+ 805.59852 279.5
[M+HCOO]- 867.59946 301.2
[M+CH3COO]- 881.61511 295.1
[M+Na-2H]- 843.57593 273.6
[M]+ 822.60071 292.7
[M]- 822.60181 292.7
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

patents stripe