CID 131821767

Pe-nme2(11d3/11d3)

Structural Information

Molecular Formula
C47H82NO10P
SMILES
CCCC1=C(C(=C(O1)CCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN(C)C)OC(=O)CCCCCCCCCCC2=C(C(=C(O2)CCC)C)C)C)C
InChI
InChI=1S/C47H82NO10P/c1-9-27-42-37(3)39(5)44(57-42)29-23-19-15-11-13-17-21-25-31-46(49)53-35-41(36-55-59(51,52)54-34-33-48(7)8)56-47(50)32-26-22-18-14-12-16-20-24-30-45-40(6)38(4)43(58-45)28-10-2/h41H,9-36H2,1-8H3,(H,51,52)/t41-/m1/s1
InChIKey
DBOHXSSWJVWTQW-VQJSHJPSSA-N
Compound name
[(2R)-3-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-2-[11-(3,4-dimethyl-5-propylfuran-2-yl)undecanoyloxy]propyl] 11-(3,4-dimethyl-5-propylfuran-2-yl)undecanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

851.5676 Da
Monoisotopic Mass

10.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 852.57488 294.1
[M+Na]+ 874.55682 306.7
[M-H]- 850.56032 293.5
[M+NH4]+ 869.60142 309.7
[M+K]+ 890.53076 305.4
[M+H-H2O]+ 834.56486 293.5
[M+HCOO]- 896.56580 307.4
[M+CH3COO]- 910.58145 313.4
[M+Na-2H]- 872.54227 274.7
[M]+ 851.56705 298.5
[M]- 851.56815 298.5
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.