CID 5313398

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

Structural Information

Molecular Formula
C48H89NO8P
SMILES
CCCCCCCCCCCCCCCCCC(=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\CCCCC
InChI
InChI=1S/C48H88NO8P/c1-6-8-10-12-14-16-18-20-22-23-24-25-27-29-31-33-35-37-39-41-48(51)57-46(45-56-58(52,53)55-43-42-49(3,4)5)44-54-47(50)40-38-36-34-32-30-28-26-21-19-17-15-13-11-9-7-2/h14,16,20,22,24-25,29,31,46H,6-13,15,17-19,21,23,26-28,30,32-45H2,1-5H3/p+1/b16-14-,22-20-,25-24-,31-29-/t46-/m1/s1
InChIKey
AXZGUCXCTZMPTR-UVGACIQRSA-O
Compound name
2-[[(2R)-2-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyl]oxy-3-octadecanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

7
Patents

838.63257 Da
Monoisotopic Mass

14.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 839.63985 298.2
[M+Na]+ 861.62179 300.1
[M+NH4]+ 856.66639 276.0
[M+K]+ 877.59573 306.0
[M-H]- 837.62529 259.4
[M+Na-2H]- 859.60724 284.9
[M]+ 838.63202 298.1
[M]- 838.63312 298.1
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

patents stripe