CID 53479172

1-erucoyl-2-palmitoyl-sn-glycero-3-phosphocholine

Structural Information

Molecular Formula
C46H91NO8P
SMILES
CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCC/C=C\CCCCCCCC)COP(=O)(O)OCC[N+](C)(C)C
InChI
InChI=1S/C46H90NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-27-28-30-32-34-36-38-45(48)52-42-44(43-54-56(50,51)53-41-40-47(3,4)5)55-46(49)39-37-35-33-31-29-26-19-17-15-13-11-9-7-2/h20-21,44H,6-19,22-43H2,1-5H3/p+1/b21-20-/t44-/m1/s1
InChIKey
QZSYHJOHCCQKPM-UIJSWADASA-O
Compound name
2-[[(2R)-3-[(Z)-docos-13-enoyl]oxy-2-hexadecanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

816.64825 Da
Monoisotopic Mass

15.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 817.65553 298.3
[M+Na]+ 839.63747 299.8
[M+NH4]+ 834.68207 275.7
[M+K]+ 855.61141 304.5
[M-H]- 815.64097 292.1
[M+Na-2H]- 837.62292 284.7
[M]+ 816.64770 297.8
[M]- 816.64880 297.8
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.