CID 131820943

Pe-nme(9m5/11m5)

Structural Information

Molecular Formula
C46H80NO10P
SMILES
CCCCCC1=CC(=C(O1)CCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC2=C(C=C(O2)CCCCC)C)COP(=O)(O)OCCNC)C
InChI
InChI=1S/C46H80NO10P/c1-6-8-20-26-40-34-38(3)43(55-40)28-22-16-12-10-11-13-19-25-31-46(49)57-42(37-54-58(50,51)53-33-32-47-5)36-52-45(48)30-24-18-15-14-17-23-29-44-39(4)35-41(56-44)27-21-9-7-2/h34-35,42,47H,6-33,36-37H2,1-5H3,(H,50,51)/t42-/m1/s1
InChIKey
ALAAFPVZIOKSQE-HUESYALOSA-N
Compound name
[(2R)-1-[hydroxy-[2-(methylamino)ethoxy]phosphoryl]oxy-3-[9-(3-methyl-5-pentylfuran-2-yl)nonanoyloxy]propan-2-yl] 11-(3-methyl-5-pentylfuran-2-yl)undecanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

837.552 Da
Monoisotopic Mass

10.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 838.559276 286.7
[M+Na]+ 860.541218 298.3
[M-H]- 836.544724 283.5
[M+NH4]+ 855.585823 298.0
[M+K]+ 876.515158 295.2
[M+H-H2O]+ 820.549260 284.8
[M+HCOO]- 882.550201 300.9
[M+CH3COO]- 896.565851 305.6
[M+Na-2H]- 858.526666 266.5
[M]+ 837.55145142 289.3
[M]- 837.55254858 289.3
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.