CID 131820947

Pe-nme(9m5/9d5)

Structural Information

Molecular Formula
C45H78NO10P
SMILES
CCCCCC1=CC(=C(O1)CCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCNC)OC(=O)CCCCCCCCC2=C(C(=C(O2)CCCCC)C)C)C
InChI
InChI=1S/C45H78NO10P/c1-7-9-19-25-39-33-36(3)41(54-39)26-21-15-11-13-17-23-29-44(47)51-34-40(35-53-57(49,50)52-32-31-46-6)55-45(48)30-24-18-14-12-16-22-28-43-38(5)37(4)42(56-43)27-20-10-8-2/h33,40,46H,7-32,34-35H2,1-6H3,(H,49,50)/t40-/m1/s1
InChIKey
ZJMFGRHXBIBMOV-RRHRGVEJSA-N
Compound name
[(2R)-2-[9-(3,4-dimethyl-5-pentylfuran-2-yl)nonanoyloxy]-3-[hydroxy-[2-(methylamino)ethoxy]phosphoryl]oxypropyl] 9-(3-methyl-5-pentylfuran-2-yl)nonanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

823.5363 Da
Monoisotopic Mass

9.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 824.54358 285.0
[M+Na]+ 846.52552 296.5
[M-H]- 822.52902 282.6
[M+NH4]+ 841.57012 296.5
[M+K]+ 862.49946 293.4
[M+H-H2O]+ 806.53356 282.9
[M+HCOO]- 868.53450 299.7
[M+CH3COO]- 882.55015 304.5
[M+Na-2H]- 844.51097 265.0
[M]+ 823.53575 287.4
[M]- 823.53685 287.4
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.