CID 131821787

Pe-nme2(11m3/11m3)

Structural Information

Molecular Formula
C45H78NO10P
SMILES
CCCC1=CC(=C(O1)CCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN(C)C)OC(=O)CCCCCCCCCCC2=C(C=C(O2)CCC)C)C
InChI
InChI=1S/C45H78NO10P/c1-7-25-39-33-37(3)42(54-39)27-21-17-13-9-11-15-19-23-29-44(47)51-35-41(36-53-57(49,50)52-32-31-46(5)6)56-45(48)30-24-20-16-12-10-14-18-22-28-43-38(4)34-40(55-43)26-8-2/h33-34,41H,7-32,35-36H2,1-6H3,(H,49,50)/t41-/m1/s1
InChIKey
KAAOKJDIXREUQO-VQJSHJPSSA-N
Compound name
[(2R)-3-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-2-[11-(3-methyl-5-propylfuran-2-yl)undecanoyloxy]propyl] 11-(3-methyl-5-propylfuran-2-yl)undecanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

823.5363 Da
Monoisotopic Mass

9.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 824.54358 285.2
[M+Na]+ 846.52552 298.4
[M-H]- 822.52902 284.3
[M+NH4]+ 841.57012 300.3
[M+K]+ 862.49946 295.3
[M+H-H2O]+ 806.53356 285.1
[M+HCOO]- 868.53450 299.1
[M+CH3COO]- 882.55015 305.6
[M+Na-2H]- 844.51097 266.7
[M]+ 823.53575 289.3
[M]- 823.53685 289.3
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.