CID 25684

13080-06-3

Structural Information

Molecular Formula
C17H33NO4
SMILES
CCCCC(CC)(C(=O)OCC)C(=O)OCCN(CC)CC
InChI
InChI=1S/C17H33NO4/c1-6-11-12-17(7-2,15(19)21-10-5)16(20)22-14-13-18(8-3)9-4/h6-14H2,1-5H3
InChIKey
CQXNKORKKPMCPE-UHFFFAOYSA-N
Compound name
1-O-[2-(diethylamino)ethyl] 3-O-ethyl 2-butyl-2-ethylpropanedioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

315.24097 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 316.24825 182.0
[M+Na]+ 338.23019 184.7
[M-H]- 314.23369 182.3
[M+NH4]+ 333.27479 197.1
[M+K]+ 354.20413 185.1
[M+H-H2O]+ 298.23823 175.5
[M+HCOO]- 360.23917 201.7
[M+CH3COO]- 374.25482 215.3
[M+Na-2H]- 336.21564 181.4
[M]+ 315.24042 190.5
[M]- 315.24152 190.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.