CID 131770074

Pc(dime(11,5)/dime(9,3))

Structural Information

Molecular Formula
C48H85NO10P
SMILES
CCCCCC1=C(C(=C(O1)CCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCC2=C(C(=C(O2)CCC)C)C)C)C
InChI
InChI=1S/C48H84NO10P/c1-10-12-23-29-44-40(5)41(6)46(59-44)31-24-19-15-13-14-16-21-26-32-47(50)54-36-42(37-56-60(52,53)55-35-34-49(7,8)9)57-48(51)33-27-22-18-17-20-25-30-45-39(4)38(3)43(58-45)28-11-2/h42H,10-37H2,1-9H3/p+1
InChIKey
SCNOXBFQVSFVEG-UHFFFAOYSA-O
Compound name
2-[[3-[11-(3,4-dimethyl-5-pentylfuran-2-yl)undecanoyloxy]-2-[9-(3,4-dimethyl-5-propylfuran-2-yl)nonanoyloxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

866.5911 Da
Monoisotopic Mass

12.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 867.59838 294.1
[M+Na]+ 889.58032 297.0
[M+NH4]+ 884.62492 271.0
[M+K]+ 905.55426 301.0
[M-H]- 865.58382 290.6
[M+Na-2H]- 887.56577 283.5
[M]+ 866.59055 295.0
[M]- 866.59165 295.0
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.