CID 171119246

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

Structural Information

Molecular Formula
C49H86NO12P
SMILES
CCCCCCCCCCCCCCCCOC[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/C49H86NO12P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-26-28-30-32-34-36-46(52)62-44(40-58-38-35-33-31-29-27-25-18-16-14-12-10-8-6-4-2)41-61-63(56,57)60-39-37-50-43-49(55)48(54)47(53)45(51)42-59-49/h5,7,11,13,17,19,21-22,24,26,30,32,44-45,47-48,50-51,53-55H,3-4,6,8-10,12,14-16,18,20,23,25,27-29,31,33-43H2,1-2H3,(H,56,57)/b7-5-,13-11-,19-17-,22-21-,26-24-,32-30-/t44-,45-,47-,48+,49-/m1/s1
InChIKey
IOLMZODTSUPCMY-LPHDMRQNSA-N
Compound name
[(2R)-1-hexadecoxy-3-[hydroxy-[2-[[(2R,3S,4R,5R)-2,3,4,5-tetrahydroxyoxan-2-yl]methylamino]ethoxy]phosphoryl]oxypropan-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

911.58875 Da
Monoisotopic Mass

7.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 912.59603 301.6
[M+Na]+ 934.57797 301.7
[M-H]- 910.58147 296.5
[M+NH4]+ 929.62257 302.5
[M+K]+ 950.55191 303.5
[M+H-H2O]+ 894.58601 289.8
[M+HCOO]- 956.58695 306.9
[M+CH3COO]- 970.60260 308.0
[M+Na-2H]- 932.56342 276.0
[M]+ 911.58820 297.6
[M]- 911.58930 297.6
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.