CID 171119261

Am-pe(p-20:0/18:2(9z,12z))

Structural Information

Molecular Formula
C49H92NO12P
SMILES
CCCCCCCCCCCCCCCCCC/C=C\OC[C@H](COP(=O)(O)OCCNC[C@@]1([C@H]([C@@H]([C@@H](CO1)O)O)O)O)OC(=O)CCCCCCC/C=C\C/C=C\CCCCC
InChI
InChI=1S/C49H92NO12P/c1-3-5-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-35-38-58-40-44(62-46(52)36-34-32-30-28-26-24-22-18-16-14-12-10-8-6-4-2)41-61-63(56,57)60-39-37-50-43-49(55)48(54)47(53)45(51)42-59-49/h12,14,18,22,35,38,44-45,47-48,50-51,53-55H,3-11,13,15-17,19-21,23-34,36-37,39-43H2,1-2H3,(H,56,57)/b14-12-,22-18-,38-35-/t44-,45-,47-,48+,49-/m1/s1
InChIKey
JBSIYQTWAMHTOW-OCAWJHQXSA-N
Compound name
[(2R)-1-[hydroxy-[2-[[(2R,3S,4R,5R)-2,3,4,5-tetrahydroxyoxan-2-yl]methylamino]ethoxy]phosphoryl]oxy-3-[(Z)-icos-1-enoxy]propan-2-yl] (9Z,12Z)-octadeca-9,12-dienoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

917.63574 Da
Monoisotopic Mass

10.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 918.64302 308.5
[M+Na]+ 940.62496 306.7
[M-H]- 916.62846 300.9
[M+NH4]+ 935.66956 308.4
[M+K]+ 956.59890 309.9
[M+H-H2O]+ 900.63300 296.4
[M+HCOO]- 962.63394 311.1
[M+CH3COO]- 976.64959 310.7
[M+Na-2H]- 938.61041 281.3
[M]+ 917.63519 305.0
[M]- 917.63629 305.0
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.