CID 131820948

Pe-nme(9m5/9m5)

Structural Information

Molecular Formula
C44H76NO10P
SMILES
CCCCCC1=CC(=C(O1)CCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCNC)OC(=O)CCCCCCCCC2=C(C=C(O2)CCCCC)C)C
InChI
InChI=1S/C44H76NO10P/c1-6-8-18-24-38-32-36(3)41(53-38)26-20-14-10-12-16-22-28-43(46)50-34-40(35-52-56(48,49)51-31-30-45-5)55-44(47)29-23-17-13-11-15-21-27-42-37(4)33-39(54-42)25-19-9-7-2/h32-33,40,45H,6-31,34-35H2,1-5H3,(H,48,49)/t40-/m1/s1
InChIKey
UFYJUKQDSAGIRZ-RRHRGVEJSA-N
Compound name
[(2R)-3-[hydroxy-[2-(methylamino)ethoxy]phosphoryl]oxy-2-[9-(3-methyl-5-pentylfuran-2-yl)nonanoyloxy]propyl] 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

9.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 810.52798 280.4
[M+Na]+ 832.50992 292.3
[M-H]- 808.51342 277.9
[M+NH4]+ 827.55452 291.7
[M+K]+ 848.48386 288.4
[M+H-H2O]+ 792.51796 278.7
[M+HCOO]- 854.51890 295.4
[M+CH3COO]- 868.53455 300.5
[M+Na-2H]- 830.49537 261.0
[M]+ 809.52015 282.8
[M]- 809.52125 282.8
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.