CID 131770097

Pc(dime(9,3)/monome(9,5))

Structural Information

Molecular Formula
C45H79NO10P
SMILES
CCCCCC1=CC(=C(O1)CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCC2=C(C(=C(O2)CCC)C)C)COP(=O)(O)OCC[N+](C)(C)C)C
InChI
InChI=1S/C45H78NO10P/c1-9-11-20-26-39-33-36(3)41(54-39)27-21-16-12-15-19-24-30-45(48)55-40(35-53-57(49,50)52-32-31-46(6,7)8)34-51-44(47)29-23-18-14-13-17-22-28-43-38(5)37(4)42(56-43)25-10-2/h33,40H,9-32,34-35H2,1-8H3/p+1
InChIKey
AGHFPRCTCDCWRH-UHFFFAOYSA-O
Compound name
2-[[3-[9-(3,4-dimethyl-5-propylfuran-2-yl)nonanoyloxy]-2-[9-(3-methyl-5-pentylfuran-2-yl)nonanoyloxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

824.5442 Da
Monoisotopic Mass

11.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 825.55148 286.0
[M+Na]+ 847.53342 289.4
[M+NH4]+ 842.57802 260.6
[M+K]+ 863.50736 293.6
[M-H]- 823.53692 282.6
[M+Na-2H]- 845.51887 276.2
[M]+ 824.54365 287.1
[M]- 824.54475 287.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.