CID 131821812

Pe-nme2(13m5/11d3)

Structural Information

Molecular Formula
C50H88NO10P
SMILES
CCCCCC1=CC(=C(O1)CCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN(C)C)OC(=O)CCCCCCCCCCC2=C(C(=C(O2)CCC)C)C)C
InChI
InChI=1S/C50H88NO10P/c1-8-10-25-31-44-38-41(3)46(59-44)32-26-21-17-13-11-12-14-19-23-28-34-49(52)56-39-45(40-58-62(54,55)57-37-36-51(6)7)60-50(53)35-29-24-20-16-15-18-22-27-33-48-43(5)42(4)47(61-48)30-9-2/h38,45H,8-37,39-40H2,1-7H3,(H,54,55)/t45-/m1/s1
InChIKey
LVCOFDQNKMWTCW-WBVITSLISA-N
Compound name
[(2R)-3-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-2-[11-(3,4-dimethyl-5-propylfuran-2-yl)undecanoyloxy]propyl] 13-(3-methyl-5-pentylfuran-2-yl)tridecanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

893.61456 Da
Monoisotopic Mass

12.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 894.62184 302.1
[M+Na]+ 916.60378 314.3
[M-H]- 892.60728 299.9
[M+NH4]+ 911.64838 317.4
[M+K]+ 932.57772 313.7
[M+H-H2O]+ 876.61182 301.4
[M+HCOO]- 938.61276 314.1
[M+CH3COO]- 952.62841 319.4
[M+Na-2H]- 914.58923 281.7
[M]+ 893.61401 306.9
[M]- 893.61511 306.9
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.