CID 131820912

Pe-nme(13d5/9m5)

Structural Information

Molecular Formula
C49H86NO10P
SMILES
CCCCCC1=CC(=C(O1)CCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCC2=C(C(=C(O2)CCCCC)C)C)COP(=O)(O)OCCNC)C
InChI
InChI=1S/C49H86NO10P/c1-7-9-23-29-43-37-40(3)45(58-43)30-25-19-17-18-22-28-34-49(52)59-44(39-57-61(53,54)56-36-35-50-6)38-55-48(51)33-27-21-16-14-12-11-13-15-20-26-32-47-42(5)41(4)46(60-47)31-24-10-8-2/h37,44,50H,7-36,38-39H2,1-6H3,(H,53,54)/t44-/m1/s1
InChIKey
BXLXPLOTPYNXGT-USYZEHPZSA-N
Compound name
[(2R)-3-[hydroxy-[2-(methylamino)ethoxy]phosphoryl]oxy-2-[9-(3-methyl-5-pentylfuran-2-yl)nonanoyloxy]propyl] 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

11.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 880.60622 297.4
[M+Na]+ 902.58816 308.3
[M-H]- 878.59166 293.6
[M+NH4]+ 897.63276 308.9
[M+K]+ 918.56210 306.8
[M+H-H2O]+ 862.59620 295.0
[M+HCOO]- 924.59714 310.5
[M+CH3COO]- 938.61279 314.5
[M+Na-2H]- 900.57361 276.0
[M]+ 879.59839 300.4
[M]- 879.59949 300.4
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.