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 297.7
[M+Na]+ 902.58816 310.2
[M-H]- 878.59166 295.3
[M+NH4]+ 897.63276 312.8
[M+K]+ 918.56210 308.8
[M+H-H2O]+ 862.59620 297.2
[M+HCOO]- 924.59714 310.0
[M+CH3COO]- 938.61279 315.6
[M+Na-2H]- 900.57361 277.7
[M]+ 879.59839 302.3
[M]- 879.59949 302.3
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.