CID 171119247

Am-pe(o-18:0/18:1(9z))

Structural Information

Molecular Formula
C47H92NO12P
SMILES
CCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)(O)OCCNC[C@@]1([C@H]([C@@H]([C@@H](CO1)O)O)O)O)OC(=O)CCCCCCC/C=C\CCCCCCCC
InChI
InChI=1S/C47H92NO12P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-36-56-38-42(60-44(50)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)39-59-61(54,55)58-37-35-48-41-47(53)46(52)45(51)43(49)40-57-47/h18,20,42-43,45-46,48-49,51-53H,3-17,19,21-41H2,1-2H3,(H,54,55)/b20-18-/t42-,43-,45-,46+,47-/m1/s1
InChIKey
BDVZWHPJIKOCRI-ABROQLBZSA-N
Compound name
[(2R)-1-[hydroxy-[2-[[(2R,3S,4R,5R)-2,3,4,5-tetrahydroxyoxan-2-yl]methylamino]ethoxy]phosphoryl]oxy-3-octadecoxypropan-2-yl] (Z)-octadec-9-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

893.63574 Da
Monoisotopic Mass

10.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 894.64302 307.4
[M+Na]+ 916.62496 304.8
[M-H]- 892.62846 298.9
[M+NH4]+ 911.66956 306.8
[M+K]+ 932.59890 308.1
[M+H-H2O]+ 876.63300 295.4
[M+HCOO]- 938.63394 309.1
[M+CH3COO]- 952.64959 307.5
[M+Na-2H]- 914.61041 279.8
[M]+ 893.63519 304.0
[M]- 893.63629 304.0
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.