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 300.9
[M+Na]+ 902.58816 302.7
[M+NH4]+ 897.63276 304.0
[M+K]+ 918.56210 303.8
[M-H]- 878.59166 291.0
[M+Na-2H]- 900.57361 298.6
[M]+ 879.59839 299.6
[M]- 879.59949 299.6
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.