CID 131821834

Pe-nme2(9d5/13d5)

Structural Information

Molecular Formula
C51H90NO10P
SMILES
CCCCCC1=C(C(=C(O1)CCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC2=C(C(=C(O2)CCCCC)C)C)COP(=O)(O)OCCN(C)C)C)C
InChI
InChI=1S/C51H90NO10P/c1-9-11-25-31-46-41(3)43(5)48(61-46)33-27-21-17-15-13-14-16-18-24-30-36-51(54)60-45(40-59-63(55,56)58-38-37-52(7)8)39-57-50(53)35-29-23-20-19-22-28-34-49-44(6)42(4)47(62-49)32-26-12-10-2/h45H,9-40H2,1-8H3,(H,55,56)/t45-/m1/s1
InChIKey
PVMZUQXGFJJEQF-WBVITSLISA-N
Compound name
[(2R)-1-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-3-[9-(3,4-dimethyl-5-pentylfuran-2-yl)nonanoyloxy]propan-2-yl] 13-(3,4-dimethyl-5-pentylfuran-2-yl)tridecanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

907.63025 Da
Monoisotopic Mass

12.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 908.63753 311.5
[M+Na]+ 930.61947 312.6
[M+NH4]+ 925.66407 315.7
[M+K]+ 946.59341 314.2
[M-H]- 906.62297 302.0
[M+Na-2H]- 928.60492 308.7
[M]+ 907.62970 310.4
[M]- 907.63080 310.4
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.