CID 131820897

Pe-nme(11m5/11m3)

Structural Information

Molecular Formula
C46H80NO10P
SMILES
CCCCCC1=CC(=C(O1)CCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCNC)OC(=O)CCCCCCCCCCC2=C(C=C(O2)CCC)C)C
InChI
InChI=1S/C46H80NO10P/c1-6-8-21-27-41-35-39(4)44(56-41)29-23-18-13-9-11-15-19-24-30-45(48)52-36-42(37-54-58(50,51)53-33-32-47-5)57-46(49)31-25-20-16-12-10-14-17-22-28-43-38(3)34-40(55-43)26-7-2/h34-35,42,47H,6-33,36-37H2,1-5H3,(H,50,51)/t42-/m1/s1
InChIKey
DKRFYCVSWCFPNW-HUESYALOSA-N
Compound name
[(2R)-3-[hydroxy-[2-(methylamino)ethoxy]phosphoryl]oxy-2-[11-(3-methyl-5-propylfuran-2-yl)undecanoyloxy]propyl] 11-(3-methyl-5-pentylfuran-2-yl)undecanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

837.552 Da
Monoisotopic Mass

10.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 838.55928 290.2
[M+Na]+ 860.54122 292.6
[M+NH4]+ 855.58582 293.6
[M+K]+ 876.51516 293.3
[M-H]- 836.54472 281.1
[M+Na-2H]- 858.52667 289.0
[M]+ 837.55145 289.2
[M]- 837.55255 289.2
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.