CID 52923694

1-docosahexaenoin-2-oleoyl 3-phosphocholine

Structural Information

Molecular Formula
C48H83NO8P
SMILES
CCCCCCCC/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CC/C=C\C/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/C48H82NO8P/c1-6-8-10-12-14-16-18-20-22-23-24-25-27-28-30-32-34-36-38-40-47(50)54-44-46(45-56-58(52,53)55-43-42-49(3,4)5)57-48(51)41-39-37-35-33-31-29-26-21-19-17-15-13-11-9-7-2/h8,10,14,16,20-22,24-26,28,30,34,36,46H,6-7,9,11-13,15,17-19,23,27,29,31-33,35,37-45H2,1-5H3/p+1/b10-8-,16-14-,22-20-,25-24-,26-21-,30-28-,36-34-/t46-/m1/s1
InChIKey
NDBRCNIXDRLLSE-GSUBHOBPSA-O
Compound name
2-[[(2R)-3-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-2-[(Z)-octadec-9-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

832.58563 Da
Monoisotopic Mass

12.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 833.59291 292.1
[M+Na]+ 855.57485 294.9
[M+NH4]+ 850.61945 270.1
[M+K]+ 871.54879 302.3
[M-H]- 831.57835 255.8
[M+Na-2H]- 853.56030 279.8
[M]+ 832.58508 292.6
[M]- 832.58618 292.6
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.