CID 131821837

Pe-nme2(9d5/9d5)

Structural Information

Molecular Formula
C47H82NO10P
SMILES
CCCCCC1=C(C(=C(O1)CCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN(C)C)OC(=O)CCCCCCCCC2=C(C(=C(O2)CCCCC)C)C)C)C
InChI
InChI=1S/C47H82NO10P/c1-9-11-21-27-42-37(3)39(5)44(57-42)29-23-17-13-15-19-25-31-46(49)53-35-41(36-55-59(51,52)54-34-33-48(7)8)56-47(50)32-26-20-16-14-18-24-30-45-40(6)38(4)43(58-45)28-22-12-10-2/h41H,9-36H2,1-8H3,(H,51,52)/t41-/m1/s1
InChIKey
KFOLNTVNCLNSDZ-VQJSHJPSSA-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-pentylfuran-2-yl)nonanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

851.5676 Da
Monoisotopic Mass

10.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 852.57488 299.4
[M+Na]+ 874.55682 300.9
[M+NH4]+ 869.60142 303.8
[M+K]+ 890.53076 301.7
[M-H]- 850.56032 291.2
[M+Na-2H]- 872.54227 297.7
[M]+ 851.56705 298.6
[M]- 851.56815 298.6
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.