CID 53479262

Gpcho(22:4n6/22:5n3)

Structural Information

Molecular Formula
C52H87NO8P
SMILES
CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=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/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/h9,11,14-17,20-23,26-29,32-35,50H,6-8,10,12-13,18-19,24-25,30-31,36-49H2,1-5H3/p+1/b11-9-,16-14-,17-15-,22-20-,23-21-,28-26-,29-27-,34-32-,35-33-/t50-/m1/s1
InChIKey
BRIHOSPHJZPEKU-HYHLOKOWSA-O
Compound name
2-[[(2R)-2-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxy-3-[(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]+ 885.62422 302.8
[M+Na]+ 907.60616 307.6
[M-H]- 883.60966 299.5
[M+NH4]+ 902.65076 313.5
[M+K]+ 923.58010 310.8
[M+H-H2O]+ 867.61420 287.5
[M+HCOO]- 929.61514 310.7
[M+CH3COO]- 943.63079 302.7
[M+Na-2H]- 905.59161 281.9
[M]+ 884.61639 300.7
[M]- 884.61749 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.