CID 131770204

Pe(monome(11,5)/monome(13,5))

Structural Information

Molecular Formula
C49H86NO10P
SMILES
CCCCCC1=CC(=C(O1)CCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCC2=C(C=C(O2)CCCCC)C)COP(=O)(O)OCCN)C
InChI
InChI=1S/C49H86NO10P/c1-5-7-23-29-43-37-41(3)46(58-43)31-25-19-15-11-9-10-12-18-22-28-34-49(52)60-45(40-57-61(53,54)56-36-35-50)39-55-48(51)33-27-21-17-14-13-16-20-26-32-47-42(4)38-44(59-47)30-24-8-6-2/h37-38,45H,5-36,39-40,50H2,1-4H3,(H,53,54)/t45-/m1/s1
InChIKey
NDSAPLGRLHBFNC-WBVITSLISA-N
Compound name
[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[11-(3-methyl-5-pentylfuran-2-yl)undecanoyloxy]propan-2-yl] 13-(3-methyl-5-pentylfuran-2-yl)tridecanoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

879.59894 Da
Monoisotopic Mass

11.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 880.60622 290.9
[M+Na]+ 902.58816 301.8
[M-H]- 878.59166 286.2
[M+NH4]+ 897.63276 301.2
[M+K]+ 918.56210 299.7
[M+H-H2O]+ 862.59620 288.3
[M+HCOO]- 924.59714 303.4
[M+CH3COO]- 938.61279 312.8
[M+Na-2H]- 900.57361 269.8
[M]+ 879.59839 293.0
[M]- 879.59949 293.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.