CID 131821825

Pe-nme2(9d3/13d5)

Structural Information

Molecular Formula
C49H86NO10P
SMILES
CCCCCC1=C(C(=C(O1)CCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC2=C(C(=C(O2)CCC)C)C)COP(=O)(O)OCCN(C)C)C)C
InChI
InChI=1S/C49H86NO10P/c1-9-11-24-30-45-41(5)42(6)47(60-45)32-25-20-16-14-12-13-15-17-23-28-34-49(52)58-43(38-57-61(53,54)56-36-35-50(7)8)37-55-48(51)33-27-22-19-18-21-26-31-46-40(4)39(3)44(59-46)29-10-2/h43H,9-38H2,1-8H3,(H,53,54)/t43-/m1/s1
InChIKey
ONJWLWKOICKLIT-VZUYHUTRSA-N
Compound name
[(2R)-1-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-3-[9-(3,4-dimethyl-5-propylfuran-2-yl)nonanoyloxy]propan-2-yl] 13-(3,4-dimethyl-5-pentylfuran-2-yl)tridecanoate
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 300.4
[M+Na]+ 902.58816 312.6
[M-H]- 878.59166 299.0
[M+NH4]+ 897.63276 315.9
[M+K]+ 918.56210 312.0
[M+H-H2O]+ 862.59620 299.5
[M+HCOO]- 924.59714 312.8
[M+CH3COO]- 938.61279 318.3
[M+Na-2H]- 900.57361 280.2
[M]+ 879.59839 305.0
[M]- 879.59949 305.0
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.