CID 131821814

Pe-nme2(13m5/11m3)

Structural Information

Molecular Formula
C49H86NO10P
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
InChI
InChI=1S/C49H86NO10P/c1-7-9-24-30-44-38-42(4)47(59-44)32-26-20-16-12-10-11-13-18-22-27-33-48(51)55-39-45(40-57-61(53,54)56-36-35-50(5)6)60-49(52)34-28-23-19-15-14-17-21-25-31-46-41(3)37-43(58-46)29-8-2/h37-38,45H,7-36,39-40H2,1-6H3,(H,53,54)/t45-/m1/s1
InChIKey
QMTLEBBKXLWTSP-WBVITSLISA-N
Compound name
[(2R)-3-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-2-[11-(3-methyl-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

879.59894 Da
Monoisotopic Mass

11.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 880.60622 302.2
[M+Na]+ 902.58816 304.2
[M+NH4]+ 897.63276 307.0
[M+K]+ 918.56210 305.6
[M-H]- 878.59166 293.1
[M+Na-2H]- 900.57361 300.4
[M]+ 879.59839 301.5
[M]- 879.59949 301.5
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.