CID 53480694

1-(1z-hexadecenyl)-2-(7z,10z,13z,16z-docosatetraenoyl)-glycero-3-phosphocholine

Structural Information

Molecular Formula
C46H85NO7P
SMILES
CCCCCCCCCCCCCC/C=C\OCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC
InChI
InChI=1S/C46H84NO7P/c1-6-8-10-12-14-16-18-20-22-23-24-25-26-27-29-31-33-35-37-39-46(48)54-45(44-53-55(49,50)52-42-40-47(3,4)5)43-51-41-38-36-34-32-30-28-21-19-17-15-13-11-9-7-2/h14,16,20,22,24-25,27,29,38,41,45H,6-13,15,17-19,21,23,26,28,30-37,39-40,42-44H2,1-5H3/p+1/b16-14-,22-20-,25-24-,29-27-,41-38-
InChIKey
DQZNSYOOQMCBDC-PZVMGWTJSA-O
Compound name
2-[[2-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyl]oxy-3-[(Z)-hexadec-1-enoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

1
Patents

794.6064 Da
Monoisotopic Mass

14.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 795.61368 291.7
[M+Na]+ 817.59562 294.5
[M-H]- 793.59912 284.2
[M+NH4]+ 812.64022 298.5
[M+K]+ 833.56956 297.1
[M+H-H2O]+ 777.60366 275.8
[M+HCOO]- 839.60460 300.4
[M+CH3COO]- 853.62025 292.0
[M+Na-2H]- 815.58107 270.2
[M]+ 794.60585 288.9
[M]- 794.60695 288.9
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.