CID 53479326

Pc(22:5(4z,7z,10z,13z,16z)/22:5(7z,10z,13z,16z,19z))

Structural Information

Molecular Formula
C52H85NO8P
SMILES
CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=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/C52H84NO8P/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/h9,11,14-17,20-23,26-29,32-35,38,40,50H,6-8,10,12-13,18-19,24-25,30-31,36-37,39,41-49H2,1-5H3/p+1/b11-9-,16-14-,17-15-,22-20-,23-21-,28-26-,29-27-,34-32-,35-33-,40-38-/t50-/m1/s1
InChIKey
JSESVUQDNBJLJQ-KZKVPQDOSA-O
Compound name
2-[[(2R)-3-[(4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoyl]oxy-2-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

882.60126 Da
Monoisotopic Mass

12.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 883.608536 301.3
[M+Na]+ 905.590478 306.7
[M-H]- 881.593984 298.8
[M+NH4]+ 900.635083 312.4
[M+K]+ 921.564418 309.4
[M+H-H2O]+ 865.598520 286.0
[M+HCOO]- 927.599461 310.0
[M+CH3COO]- 941.615111 301.3
[M+Na-2H]- 903.575926 280.9
[M]+ 882.60071142 299.0
[M]- 882.60180858 299.0
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.