CID 52922113

Pe(18:1(9z)/22:6(4z,7z,10z,13z,16z,19z))

Structural Information

Molecular Formula
C45H76NO8P
SMILES
CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C45H76NO8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-45(48)54-43(42-53-55(49,50)52-40-39-46)41-51-44(47)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h5,7,11,13,17-19,21-23,26,28,32,34,43H,3-4,6,8-10,12,14-16,20,24-25,27,29-31,33,35-42,46H2,1-2H3,(H,49,50)/b7-5-,13-11-,19-17-,22-21-,23-18-,28-26-,34-32-/t43-/m1/s1
InChIKey
JZSZAGWWWKKXLO-RMEBTJIYSA-N
Compound name
[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-octadec-9-enoyl]oxypropan-2-yl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

0
Patents

789.5309 Da
Monoisotopic Mass

9.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 790.53818 283.0
[M+Na]+ 812.52012 288.6
[M-H]- 788.52362 276.9
[M+NH4]+ 807.56472 289.3
[M+K]+ 828.49406 289.4
[M+H-H2O]+ 772.52816 272.7
[M+HCOO]- 834.52910 286.1
[M+CH3COO]- 848.54475 293.2
[M+Na-2H]- 810.50557 262.7
[M]+ 789.53035 278.7
[M]- 789.53145 278.7
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.