CID 52923052

Pc(19:1(9z)/22:6(4z,7z,10z,13z,16z,19z))

Structural Information

Molecular Formula
C49H85NO8P
SMILES
CCCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C49H84NO8P/c1-6-8-10-12-14-16-18-20-22-24-25-26-28-30-32-34-36-38-40-42-49(52)58-47(46-57-59(53,54)56-44-43-50(3,4)5)45-55-48(51)41-39-37-35-33-31-29-27-23-21-19-17-15-13-11-9-7-2/h8,10,14,16,20,22-23,25-27,30,32,36,38,47H,6-7,9,11-13,15,17-19,21,24,28-29,31,33-35,37,39-46H2,1-5H3/p+1/b10-8-,16-14-,22-20-,26-25-,27-23-,32-30-,38-36-/t47-/m1/s1
InChIKey
MOZVGHCUWNOTHQ-QHWKTIDLSA-O
Compound name
2-[[(2R)-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[(Z)-nonadec-9-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

846.60126 Da
Monoisotopic Mass

13.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 847.60854 297.2
[M+Na]+ 869.59048 301.3
[M-H]- 845.59398 293.3
[M+NH4]+ 864.63508 307.3
[M+K]+ 885.56442 304.2
[M+H-H2O]+ 829.59852 282.0
[M+HCOO]- 891.59946 304.6
[M+CH3COO]- 905.61511 297.6
[M+Na-2H]- 867.57593 276.4
[M]+ 846.60071 295.0
[M]- 846.60181 295.0
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.