CID 131820918

Pe-nme(13m5/13m5)

Structural Information

Molecular Formula
C52H92NO10P
SMILES
CCCCCC1=CC(=C(O1)CCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCNC)OC(=O)CCCCCCCCCCCCC2=C(C=C(O2)CCCCC)C)C
InChI
InChI=1S/C52H92NO10P/c1-6-8-26-32-46-40-44(3)49(61-46)34-28-22-18-14-10-12-16-20-24-30-36-51(54)58-42-48(43-60-64(56,57)59-39-38-53-5)63-52(55)37-31-25-21-17-13-11-15-19-23-29-35-50-45(4)41-47(62-50)33-27-9-7-2/h40-41,48,53H,6-39,42-43H2,1-5H3,(H,56,57)/t48-/m1/s1
InChIKey
ZLGRJUKLFODTEX-QSCHNALKSA-N
Compound name
[(2R)-3-[hydroxy-[2-(methylamino)ethoxy]phosphoryl]oxy-2-[13-(3-methyl-5-pentylfuran-2-yl)tridecanoyloxy]propyl] 13-(3-methyl-5-pentylfuran-2-yl)tridecanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

921.6459 Da
Monoisotopic Mass

13.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 922.65318 305.1
[M+Na]+ 944.63512 315.6
[M-H]- 920.63862 299.6
[M+NH4]+ 939.67972 316.3
[M+K]+ 960.60906 315.0
[M+H-H2O]+ 904.64316 302.6
[M+HCOO]- 966.64410 317.0
[M+CH3COO]- 980.65975 320.5
[M+Na-2H]- 942.62057 282.7
[M]+ 921.64535 308.5
[M]- 921.64645 308.5
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.