CID 171119241

Am-pe(18:0/22:6(4z,7z,10z,13z,16z,19z))

Structural Information

Molecular Formula
C51H88NO13P
SMILES
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCNC[C@@]1([C@H]([C@@H]([C@@H](CO1)O)O)O)O)OC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C51H88NO13P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-48(55)65-45(41-61-47(54)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2)42-64-66(59,60)63-40-39-52-44-51(58)50(57)49(56)46(53)43-62-51/h5,7,11,13,17,19,21-22,26,28,32,34,45-46,49-50,52-53,56-58H,3-4,6,8-10,12,14-16,18,20,23-25,27,29-31,33,35-44H2,1-2H3,(H,59,60)/b7-5-,13-11-,19-17-,22-21-,28-26-,34-32-/t45-,46-,49-,50+,51-/m1/s1
InChIKey
JTPRRNGYQSJAHH-VRANBYPDSA-N
Compound name
[(2R)-1-[hydroxy-[2-[[(2R,3S,4R,5R)-2,3,4,5-tetrahydroxyoxan-2-yl]methylamino]ethoxy]phosphoryl]oxy-3-octadecanoyloxypropan-2-yl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

953.5993 Da
Monoisotopic Mass

8.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 954.60658 309.3
[M+Na]+ 976.58852 309.6
[M-H]- 952.59202 306.3
[M+NH4]+ 971.63312 312.7
[M+K]+ 992.56246 312.1
[M+H-H2O]+ 936.59656 298.0
[M+HCOO]- 998.59750 312.0
[M+CH3COO]- 1012.6132 314.5
[M+Na-2H]- 974.57397 283.7
[M]+ 953.59875 306.9
[M]- 953.59985 306.9
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.