CID 52923072

Pc(20:0/18:4(6z,9z,12z,15z))

Structural Information

Molecular Formula
C46H85NO8P
SMILES
CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCC/C=C\C/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C46H84NO8P/c1-6-8-10-12-14-16-18-20-22-23-25-26-28-30-32-34-36-38-45(48)52-42-44(43-54-56(50,51)53-41-40-47(3,4)5)55-46(49)39-37-35-33-31-29-27-24-21-19-17-15-13-11-9-7-2/h9,11,15,17,21,24,29,31,44H,6-8,10,12-14,16,18-20,22-23,25-28,30,32-43H2,1-5H3/p+1/b11-9-,17-15-,24-21-,31-29-/t44-/m1/s1
InChIKey
UELRKDJVEHFVAI-QZOXBMLCSA-O
Compound name
2-[hydroxy-[(2R)-3-icosanoyloxy-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

810.60126 Da
Monoisotopic Mass

13.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 811.60854 292.2
[M+Na]+ 833.59048 294.5
[M+NH4]+ 828.63508 269.6
[M+K]+ 849.56442 300.6
[M-H]- 809.59398 286.6
[M+Na-2H]- 831.57593 279.5
[M]+ 810.60071 292.3
[M]- 810.60181 292.3
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.