CID 131821827

Pe-nme2(9d3/9d3)

Structural Information

Molecular Formula
C43H74NO10P
SMILES
CCCC1=C(C(=C(O1)CCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN(C)C)OC(=O)CCCCCCCCC2=C(C(=C(O2)CCC)C)C)C)C
InChI
InChI=1S/C43H74NO10P/c1-9-23-38-33(3)35(5)40(53-38)25-19-15-11-13-17-21-27-42(45)49-31-37(32-51-55(47,48)50-30-29-44(7)8)52-43(46)28-22-18-14-12-16-20-26-41-36(6)34(4)39(54-41)24-10-2/h37H,9-32H2,1-8H3,(H,47,48)/t37-/m1/s1
InChIKey
JAUMDKUMTROLBB-DIPNUNPCSA-N
Compound name
[(2R)-3-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-2-[9-(3,4-dimethyl-5-propylfuran-2-yl)nonanoyloxy]propyl] 9-(3,4-dimethyl-5-propylfuran-2-yl)nonanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

795.505 Da
Monoisotopic Mass

8.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 796.51228 281.5
[M+Na]+ 818.49422 294.7
[M-H]- 794.49772 282.3
[M+NH4]+ 813.53882 297.0
[M+K]+ 834.46816 291.7
[M+H-H2O]+ 778.50226 281.2
[M+HCOO]- 840.50320 296.3
[M+CH3COO]- 854.51885 303.2
[M+Na-2H]- 816.47967 263.6
[M]+ 795.50445 285.3
[M]- 795.50555 285.3
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.