CID 171119240

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

Structural Information

Molecular Formula
C51H92NO13P
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)CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC
InChI
InChI=1S/C51H92NO13P/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/h11,13,17,19,21-22,26,28,45-46,49-50,52-53,56-58H,3-10,12,14-16,18,20,23-25,27,29-44H2,1-2H3,(H,59,60)/b13-11-,19-17-,22-21-,28-26-/t45-,46-,49-,50+,51-/m1/s1
InChIKey
KXOQYCYJJYCGCM-AAQISMGBSA-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] (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

957.6306 Da
Monoisotopic Mass

9.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 958.63788 313.5
[M+Na]+ 980.61982 312.6
[M-H]- 956.62332 308.8
[M+NH4]+ 975.66442 316.4
[M+K]+ 996.59376 316.1
[M+H-H2O]+ 940.62786 302.1
[M+HCOO]- 1002.6288 314.5
[M+CH3COO]- 1016.6445 316.2
[M+Na-2H]- 978.60527 286.9
[M]+ 957.63005 311.5
[M]- 957.63115 311.5
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.