CID 131821776

Pe-nme2(11d5/11d3)

Structural Information

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

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

879.59894 Da
Monoisotopic Mass

11.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 880.60622 305.5
[M+Na]+ 902.58816 306.8
[M+NH4]+ 897.63276 309.8
[M+K]+ 918.56210 308.0
[M-H]- 878.59166 296.6
[M+Na-2H]- 900.57361 303.2
[M]+ 879.59839 304.6
[M]- 879.59949 304.6
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.