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 289.7
[M+Na]+ 860.54122 302.6
[M-H]- 836.54472 288.9
[M+NH4]+ 855.58582 305.0
[M+K]+ 876.51516 300.4
[M+H-H2O]+ 820.54926 289.3
[M+HCOO]- 882.55020 303.3
[M+CH3COO]- 896.56585 309.5
[M+Na-2H]- 858.52667 270.8
[M]+ 837.55145 293.9
[M]- 837.55255 293.9
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.