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]+ 316.248246 182.0
[M+Na]+ 338.230188 184.7
[M-H]- 314.233694 182.3
[M+NH4]+ 333.274793 197.1
[M+K]+ 354.204128 185.1
[M+H-H2O]+ 298.238230 175.5
[M+HCOO]- 360.239171 201.7
[M+CH3COO]- 374.254821 215.3
[M+Na-2H]- 336.215636 181.4
[M]+ 315.24042142 190.5
[M]- 315.24151858 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.