CID 131770104

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

Structural Information

Molecular Formula
C49H87NO10P
SMILES
CCCCCC1=CC(=C(O1)CCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCC2=C(C(=C(O2)CCCCC)C)C)COP(=O)(O)OCC[N+](C)(C)C)C
InChI
InChI=1S/C49H86NO10P/c1-9-11-23-29-43-37-40(3)45(58-43)30-25-19-15-13-14-16-22-28-34-49(52)59-44(39-57-61(53,54)56-36-35-50(6,7)8)38-55-48(51)33-27-21-18-17-20-26-32-47-42(5)41(4)46(60-47)31-24-12-10-2/h37,44H,9-36,38-39H2,1-8H3/p+1
InChIKey
PSEQAFGUTUOGPV-UHFFFAOYSA-O
Compound name
2-[[3-[9-(3,4-dimethyl-5-pentylfuran-2-yl)nonanoyloxy]-2-[11-(3-methyl-5-pentylfuran-2-yl)undecanoyloxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

880.60675 Da
Monoisotopic Mass

13.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 881.61403 297.7
[M+Na]+ 903.59597 300.4
[M+NH4]+ 898.64057 272.6
[M+K]+ 919.56991 304.3
[M-H]- 879.59947 258.3
[M+Na-2H]- 901.58142 286.6
[M]+ 880.60620 298.4
[M]- 880.60730 298.4
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.