CID 131821806

Pe-nme2(13d5/11m5)

Structural Information

Molecular Formula
C52H92NO10P
SMILES
CCCCCC1=CC(=C(O1)CCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCC2=C(C(=C(O2)CCCCC)C)C)COP(=O)(O)OCCN(C)C)C
InChI
InChI=1S/C52H92NO10P/c1-8-10-26-32-46-40-43(3)48(61-46)33-28-22-18-16-17-21-25-31-37-52(55)62-47(42-60-64(56,57)59-39-38-53(6)7)41-58-51(54)36-30-24-20-15-13-12-14-19-23-29-35-50-45(5)44(4)49(63-50)34-27-11-9-2/h40,47H,8-39,41-42H2,1-7H3,(H,56,57)/t47-/m1/s1
InChIKey
FGRQJMVLKDYCBA-QZNUWAOFSA-N
Compound name
[(2R)-3-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-2-[11-(3-methyl-5-pentylfuran-2-yl)undecanoyloxy]propyl] 13-(3,4-dimethyl-5-pentylfuran-2-yl)tridecanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

921.6459 Da
Monoisotopic Mass

13.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 922.65318 308.2
[M+Na]+ 944.63512 320.1
[M-H]- 920.63862 305.2
[M+NH4]+ 939.67972 323.5
[M+K]+ 960.60906 320.3
[M+H-H2O]+ 904.64316 307.3
[M+HCOO]- 966.64410 319.4
[M+CH3COO]- 980.65975 324.3
[M+Na-2H]- 942.62057 287.0
[M]+ 921.64535 313.2
[M]- 921.64645 313.2
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.