CID 131770161

Pe(dime(13,5)/dime(11,3))

Structural Information

Molecular Formula
C49H86NO10P
SMILES
CCCCCC1=C(C(=C(O1)CCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCC2=C(C(=C(O2)CCC)C)C)C)C
InChI
InChI=1S/C49H86NO10P/c1-7-9-24-30-45-41(5)42(6)47(60-45)32-26-20-16-12-10-11-13-18-22-27-33-48(51)55-37-43(38-57-61(53,54)56-36-35-50)58-49(52)34-28-23-19-15-14-17-21-25-31-46-40(4)39(3)44(59-46)29-8-2/h43H,7-38,50H2,1-6H3,(H,53,54)/t43-/m1/s1
InChIKey
NKKQINAZXXBALB-VZUYHUTRSA-N
Compound name
[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[11-(3,4-dimethyl-5-propylfuran-2-yl)undecanoyloxy]propyl] 13-(3,4-dimethyl-5-pentylfuran-2-yl)tridecanoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

879.59894 Da
Monoisotopic Mass

11.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 880.60622 297.9
[M+Na]+ 902.58816 299.6
[M+NH4]+ 897.63276 300.4
[M+K]+ 918.56210 300.7
[M-H]- 878.59166 288.3
[M+Na-2H]- 900.57361 295.8
[M]+ 879.59839 296.5
[M]- 879.59949 296.5
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.