CID 131821829

Pe-nme2(9d3/9m5)

Structural Information

Molecular Formula
C44H76NO10P
SMILES
CCCCCC1=CC(=C(O1)CCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC2=C(C(=C(O2)CCC)C)C)COP(=O)(O)OCCN(C)C)C
InChI
InChI=1S/C44H76NO10P/c1-8-10-19-25-38-32-35(3)40(53-38)26-20-15-11-14-18-23-29-44(47)54-39(34-52-56(48,49)51-31-30-45(6)7)33-50-43(46)28-22-17-13-12-16-21-27-42-37(5)36(4)41(55-42)24-9-2/h32,39H,8-31,33-34H2,1-7H3,(H,48,49)/t39-/m1/s1
InChIKey
RJKBSTXLWLTGLJ-LDLOPFEMSA-N
Compound name
[(2R)-1-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-3-[9-(3,4-dimethyl-5-propylfuran-2-yl)nonanoyloxy]propan-2-yl] 9-(3-methyl-5-pentylfuran-2-yl)nonanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

809.5207 Da
Monoisotopic Mass

8.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 810.52798 283.3
[M+Na]+ 832.50992 296.6
[M-H]- 808.51342 283.3
[M+NH4]+ 827.55452 298.7
[M+K]+ 848.48386 293.6
[M+H-H2O]+ 792.51796 283.2
[M+HCOO]- 854.51890 297.7
[M+CH3COO]- 868.53455 304.4
[M+Na-2H]- 830.49537 265.2
[M]+ 809.52015 287.3
[M]- 809.52125 287.3
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.