CID 131821841

Pe-nme2(9m5/11m5)

Structural Information

Molecular Formula
C47H82NO10P
SMILES
CCCCCC1=CC(=C(O1)CCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC2=C(C=C(O2)CCCCC)C)COP(=O)(O)OCCN(C)C)C
InChI
InChI=1S/C47H82NO10P/c1-7-9-21-27-41-35-39(3)44(56-41)29-23-17-13-11-12-14-20-26-32-47(50)58-43(38-55-59(51,52)54-34-33-48(5)6)37-53-46(49)31-25-19-16-15-18-24-30-45-40(4)36-42(57-45)28-22-10-8-2/h35-36,43H,7-34,37-38H2,1-6H3,(H,51,52)/t43-/m1/s1
InChIKey
IQKDFNVCGYWRFA-VZUYHUTRSA-N
Compound name
[(2R)-1-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-3-[9-(3-methyl-5-pentylfuran-2-yl)nonanoyloxy]propan-2-yl] 11-(3-methyl-5-pentylfuran-2-yl)undecanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

851.5676 Da
Monoisotopic Mass

10.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 852.57488 296.1
[M+Na]+ 874.55682 298.3
[M+NH4]+ 869.60142 301.0
[M+K]+ 890.53076 299.3
[M-H]- 850.56032 287.7
[M+Na-2H]- 872.54227 294.9
[M]+ 851.56705 295.5
[M]- 851.56815 295.5
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.