CID 131820870

Pe-nme(11d3/11m3)

Structural Information

Molecular Formula
C45H78NO10P
SMILES
CCCC1=CC(=C(O1)CCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCC2=C(C(=C(O2)CCC)C)C)COP(=O)(O)OCCNC)C
InChI
InChI=1S/C45H78NO10P/c1-7-25-39-33-36(3)41(54-39)27-21-17-13-9-12-16-20-24-30-45(48)55-40(35-53-57(49,50)52-32-31-46-6)34-51-44(47)29-23-19-15-11-10-14-18-22-28-43-38(5)37(4)42(56-43)26-8-2/h33,40,46H,7-32,34-35H2,1-6H3,(H,49,50)/t40-/m1/s1
InChIKey
VYOPIYVJUVIIDG-RRHRGVEJSA-N
Compound name
[(2R)-1-[11-(3,4-dimethyl-5-propylfuran-2-yl)undecanoyloxy]-3-[hydroxy-[2-(methylamino)ethoxy]phosphoryl]oxypropan-2-yl] 11-(3-methyl-5-propylfuran-2-yl)undecanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

823.5363 Da
Monoisotopic Mass

9.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 824.54358 288.8
[M+Na]+ 846.52552 291.0
[M+NH4]+ 841.57012 292.0
[M+K]+ 862.49946 291.3
[M-H]- 822.52902 280.2
[M+Na-2H]- 844.51097 287.8
[M]+ 823.53575 287.8
[M]- 823.53685 287.8
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.