CID 131820889

Pe-nme(11m3/11m5)

Structural Information

Molecular Formula
C46H80NO10P
SMILES
CCCCCC1=CC(=C(O1)CCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCC2=C(C=C(O2)CCC)C)COP(=O)(O)OCCNC)C
InChI
InChI=1S/C46H80NO10P/c1-6-8-21-27-41-35-39(4)44(56-41)29-23-18-14-10-12-16-20-25-31-46(49)57-42(37-54-58(50,51)53-33-32-47-5)36-52-45(48)30-24-19-15-11-9-13-17-22-28-43-38(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
AURQXICYTHREHO-HUESYALOSA-N
Compound name
[(2R)-3-[hydroxy-[2-(methylamino)ethoxy]phosphoryl]oxy-2-[11-(3-methyl-5-pentylfuran-2-yl)undecanoyloxy]propyl] 11-(3-methyl-5-propylfuran-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 286.7
[M+Na]+ 860.54122 298.3
[M-H]- 836.54472 283.5
[M+NH4]+ 855.58582 298.0
[M+K]+ 876.51516 295.2
[M+H-H2O]+ 820.54926 284.8
[M+HCOO]- 882.55020 300.9
[M+CH3COO]- 896.56585 305.6
[M+Na-2H]- 858.52667 266.5
[M]+ 837.55145 289.3
[M]- 837.55255 289.3
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.