CID 131820938

Pe-nme(9d5/9d5)

Structural Information

Molecular Formula
C46H80NO10P
SMILES
CCCCCC1=C(C(=C(O1)CCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCNC)OC(=O)CCCCCCCCC2=C(C(=C(O2)CCCCC)C)C)C)C
InChI
InChI=1S/C46H80NO10P/c1-8-10-20-26-41-36(3)38(5)43(56-41)28-22-16-12-14-18-24-30-45(48)52-34-40(35-54-58(50,51)53-33-32-47-7)55-46(49)31-25-19-15-13-17-23-29-44-39(6)37(4)42(57-44)27-21-11-9-2/h40,47H,8-35H2,1-7H3,(H,50,51)/t40-/m1/s1
InChIKey
KNFNDCDNXHFWPA-RRHRGVEJSA-N
Compound name
[(2R)-2-[9-(3,4-dimethyl-5-pentylfuran-2-yl)nonanoyloxy]-3-[hydroxy-[2-(methylamino)ethoxy]phosphoryl]oxypropyl] 9-(3,4-dimethyl-5-pentylfuran-2-yl)nonanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

837.552 Da
Monoisotopic Mass

9.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 838.55928 289.5
[M+Na]+ 860.54122 300.7
[M-H]- 836.54472 287.2
[M+NH4]+ 855.58582 301.2
[M+K]+ 876.51516 298.5
[M+H-H2O]+ 820.54926 287.1
[M+HCOO]- 882.55020 303.8
[M+CH3COO]- 896.56585 308.4
[M+Na-2H]- 858.52667 269.0
[M]+ 837.55145 292.0
[M]- 837.55255 292.0
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.