CID 131821792

Pe-nme2(11m3/9d5)

Structural Information

Molecular Formula
C46H80NO10P
SMILES
CCCCCC1=C(C(=C(O1)CCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCC2=C(C=C(O2)CCC)C)COP(=O)(O)OCCN(C)C)C)C
InChI
InChI=1S/C46H80NO10P/c1-8-10-21-28-43-38(4)39(5)44(57-43)29-23-18-15-16-20-25-31-46(49)56-41(36-54-58(50,51)53-33-32-47(6)7)35-52-45(48)30-24-19-14-12-11-13-17-22-27-42-37(3)34-40(55-42)26-9-2/h34,41H,8-33,35-36H2,1-7H3,(H,50,51)/t41-/m1/s1
InChIKey
CQEACFSXBZNQKS-VQJSHJPSSA-N
Compound name
[(2R)-3-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-2-[9-(3,4-dimethyl-5-pentylfuran-2-yl)nonanoyloxy]propyl] 11-(3-methyl-5-propylfuran-2-yl)undecanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

837.552 Da
Monoisotopic Mass

10.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 838.55928 294.7
[M+Na]+ 860.54122 296.6
[M+NH4]+ 855.58582 299.3
[M+K]+ 876.51516 297.3
[M-H]- 836.54472 286.7
[M+Na-2H]- 858.52667 293.5
[M]+ 837.55145 294.1
[M]- 837.55255 294.1
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.