CID 53479388

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

Structural Information

Molecular Formula
C52H87NO8P
SMILES
CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)O[C@H](COC(=O)CCCCC/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/C52H86NO8P/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/h8,10,14-17,20-23,26-29,32-35,50H,6-7,9,11-13,18-19,24-25,30-31,36-49H2,1-5H3/p+1/b10-8-,16-14-,17-15-,22-20-,23-21-,28-26-,29-27-,34-32-,35-33-/t50-/m1/s1
InChIKey
USRUMYLBEZYICD-JXOCCZEKSA-O
Compound name
2-[[(2R)-3-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxy-2-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

884.61694 Da
Monoisotopic Mass

13.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 885.624216 302.8
[M+Na]+ 907.606158 307.6
[M-H]- 883.609664 299.5
[M+NH4]+ 902.650763 313.5
[M+K]+ 923.580098 310.8
[M+H-H2O]+ 867.614200 287.5
[M+HCOO]- 929.615141 310.7
[M+CH3COO]- 943.630791 302.7
[M+Na-2H]- 905.591606 281.9
[M]+ 884.61639142 300.7
[M]- 884.61748858 300.7
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

No patent data available for this compound.