CID 131821799

Pe-nme2(11m5/13m5)

Structural Information

Molecular Formula
C51H90NO10P
SMILES
CCCCCC1=CC(=C(O1)CCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCC2=C(C=C(O2)CCCCC)C)COP(=O)(O)OCCN(C)C)C
InChI
InChI=1S/C51H90NO10P/c1-7-9-25-31-45-39-43(3)48(60-45)33-27-21-17-13-11-12-14-20-24-30-36-51(54)62-47(42-59-63(55,56)58-38-37-52(5)6)41-57-50(53)35-29-23-19-16-15-18-22-28-34-49-44(4)40-46(61-49)32-26-10-8-2/h39-40,47H,7-38,41-42H2,1-6H3,(H,55,56)/t47-/m1/s1
InChIKey
VXYXEDKRFRABLD-QZNUWAOFSA-N
Compound name
[(2R)-1-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-3-[11-(3-methyl-5-pentylfuran-2-yl)undecanoyloxy]propan-2-yl] 13-(3-methyl-5-pentylfuran-2-yl)tridecanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

907.63025 Da
Monoisotopic Mass

12.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 908.63753 303.8
[M+Na]+ 930.61947 316.0
[M-H]- 906.62297 300.7
[M+NH4]+ 925.66407 318.9
[M+K]+ 946.59341 315.4
[M+H-H2O]+ 890.62751 303.2
[M+HCOO]- 952.62845 315.3
[M+CH3COO]- 966.64410 320.5
[M+Na-2H]- 928.60492 283.1
[M]+ 907.62970 308.7
[M]- 907.63080 308.7
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.