CID 131820931

Pe-nme(9d5/11d3)

Structural Information

Molecular Formula
C46H80NO10P
SMILES
CCCCCC1=C(C(=C(O1)CCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCNC)OC(=O)CCCCCCCCCCC2=C(C(=C(O2)CCC)C)C)C)C
InChI
InChI=1S/C46H80NO10P/c1-8-10-21-27-42-38(5)39(6)44(57-42)29-23-18-15-16-19-24-30-45(48)52-34-40(35-54-58(50,51)53-33-32-47-7)55-46(49)31-25-20-14-12-11-13-17-22-28-43-37(4)36(3)41(56-43)26-9-2/h40,47H,8-35H2,1-7H3,(H,50,51)/t40-/m1/s1
InChIKey
AOGSLEDJSYLNRF-RRHRGVEJSA-N
Compound name
[(2R)-1-[9-(3,4-dimethyl-5-pentylfuran-2-yl)nonanoyloxy]-3-[hydroxy-[2-(methylamino)ethoxy]phosphoryl]oxypropan-2-yl] 11-(3,4-dimethyl-5-propylfuran-2-yl)undecanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

837.552 Da
Monoisotopic Mass

9.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 838.55928 293.5
[M+Na]+ 860.54122 295.3
[M+NH4]+ 855.58582 296.4
[M+K]+ 876.51516 295.7
[M-H]- 836.54472 284.7
[M+Na-2H]- 858.52667 291.9
[M]+ 837.55145 292.3
[M]- 837.55255 292.3
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.