CID 9546581

1-(7z-hexadecenoyl)-2-(4z,7z,10z,13z,16z,19z-docosahexaenoyl)-sn-glycero-3-phosphocholine

Structural Information

Molecular Formula
C46H79NO8P
SMILES
CCCCCCCC/C=C\CCCCCC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C46H78NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-27-29-31-33-35-37-39-46(49)55-44(43-54-56(50,51)53-41-40-47(3,4)5)42-52-45(48)38-36-34-32-30-28-26-19-17-15-13-11-9-7-2/h8,10,14,16,20-21,23-24,26-29,33,35,44H,6-7,9,11-13,15,17-19,22,25,30-32,34,36-43H2,1-5H3/p+1/b10-8-,16-14-,21-20-,24-23-,28-26-,29-27-,35-33-/t44-/m1/s1
InChIKey
LBKAWBGKYHQLFF-MHQMSHEBSA-O
Compound name
2-[[(2R)-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[(Z)-hexadec-7-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

804.5543 Da
Monoisotopic Mass

11.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 805.56158 288.0
[M+Na]+ 827.54352 292.7
[M-H]- 803.54702 285.2
[M+NH4]+ 822.58812 298.2
[M+K]+ 843.51746 294.3
[M+H-H2O]+ 787.55156 273.1
[M+HCOO]- 849.55250 296.6
[M+CH3COO]- 863.56815 289.7
[M+Na-2H]- 825.52897 268.3
[M]+ 804.55375 285.6
[M]- 804.55485 285.6
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.