CID 131820898

Pe-nme(11m5/11m5)

Structural Information

Molecular Formula
C48H84NO10P
SMILES
CCCCCC1=CC(=C(O1)CCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCNC)OC(=O)CCCCCCCCCCC2=C(C=C(O2)CCCCC)C)C
InChI
InChI=1S/C48H84NO10P/c1-6-8-22-28-42-36-40(3)45(57-42)30-24-18-14-10-12-16-20-26-32-47(50)54-38-44(39-56-60(52,53)55-35-34-49-5)59-48(51)33-27-21-17-13-11-15-19-25-31-46-41(4)37-43(58-46)29-23-9-7-2/h36-37,44,49H,6-35,38-39H2,1-5H3,(H,52,53)/t44-/m1/s1
InChIKey
OMEDYBNFEAPHHR-USYZEHPZSA-N
Compound name
[(2R)-3-[hydroxy-[2-(methylamino)ethoxy]phosphoryl]oxy-2-[11-(3-methyl-5-pentylfuran-2-yl)undecanoyloxy]propyl] 11-(3-methyl-5-pentylfuran-2-yl)undecanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

865.5833 Da
Monoisotopic Mass

11.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 866.59058 296.3
[M+Na]+ 888.57252 298.5
[M+NH4]+ 883.61712 299.6
[M+K]+ 904.54646 299.5
[M-H]- 864.57602 286.5
[M+Na-2H]- 886.55797 294.5
[M]+ 865.58275 295.1
[M]- 865.58385 295.1
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.