CID 3049003

Ethyl 4,4-dimethyl-3,5-dioxo-1-(3-hydroxy-3-methylnonyl)-2-pyrrolidineheptanoate

Structural Information

Molecular Formula
C25H45NO5
SMILES
CCCCCCC(C)(CCN1C(C(=O)C(C1=O)(C)C)CCCCCCC(=O)OCC)O
InChI
InChI=1S/C25H45NO5/c1-6-8-9-14-17-25(5,30)18-19-26-20(22(28)24(3,4)23(26)29)15-12-10-11-13-16-21(27)31-7-2/h20,30H,6-19H2,1-5H3
InChIKey
OHQKFFPFFFUNJW-UHFFFAOYSA-N
Compound name
ethyl 7-[1-(3-hydroxy-3-methylnonyl)-4,4-dimethyl-3,5-dioxopyrrolidin-2-yl]heptanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

439.32977 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 440.33705 210.6
[M+Na]+ 462.31899 213.7
[M-H]- 438.32249 209.6
[M+NH4]+ 457.36359 222.5
[M+K]+ 478.29293 210.1
[M+H-H2O]+ 422.32703 205.0
[M+HCOO]- 484.32797 223.9
[M+CH3COO]- 498.34362 232.3
[M+Na-2H]- 460.30444 205.8
[M]+ 439.32922 218.7
[M]- 439.33032 218.7
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

patents stripe