CID 131821828

Pe-nme2(9d3/9d5)

Structural Information

Molecular Formula
C45H78NO10P
SMILES
CCCCCC1=C(C(=C(O1)CCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC2=C(C(=C(O2)CCC)C)C)COP(=O)(O)OCCN(C)C)C)C
InChI
InChI=1S/C45H78NO10P/c1-9-11-20-26-41-37(5)38(6)43(56-41)28-22-17-13-15-19-24-30-45(48)54-39(34-53-57(49,50)52-32-31-46(7)8)33-51-44(47)29-23-18-14-12-16-21-27-42-36(4)35(3)40(55-42)25-10-2/h39H,9-34H2,1-8H3,(H,49,50)/t39-/m1/s1
InChIKey
LYTSNLMETDWGPB-LDLOPFEMSA-N
Compound name
[(2R)-3-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-2-[9-(3,4-dimethyl-5-pentylfuran-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

823.5363 Da
Monoisotopic Mass

9.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 824.54358 287.8
[M+Na]+ 846.52552 300.8
[M-H]- 822.52902 287.9
[M+NH4]+ 841.57012 303.4
[M+K]+ 862.49946 298.6
[M+H-H2O]+ 806.53356 287.4
[M+HCOO]- 868.53450 301.9
[M+CH3COO]- 882.55015 308.3
[M+Na-2H]- 844.51097 269.2
[M]+ 823.53575 291.9
[M]- 823.53685 291.9
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.