CID 24846219

Sch 5802 b

Structural Information

Molecular Formula
C20H31NO4
SMILES
CCC(CC(=O)OCCN(CC)CC)(C1=CC=CC=C1)C(=O)OCC
InChI
InChI=1S/C20H31NO4/c1-5-20(19(23)24-8-4,17-12-10-9-11-13-17)16-18(22)25-15-14-21(6-2)7-3/h9-13H,5-8,14-16H2,1-4H3
InChIKey
GWAXVRVQRWYZAJ-UHFFFAOYSA-N
Compound name
4-O-[2-(diethylamino)ethyl] 1-O-ethyl 2-ethyl-2-phenylbutanedioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

349.2253 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 350.23258 188.8
[M+Na]+ 372.21452 191.1
[M-H]- 348.21802 192.2
[M+NH4]+ 367.25912 201.9
[M+K]+ 388.18846 190.4
[M+H-H2O]+ 332.22256 180.7
[M+HCOO]- 394.22350 208.9
[M+CH3COO]- 408.23915 219.6
[M+Na-2H]- 370.19997 189.2
[M]+ 349.22475 195.7
[M]- 349.22585 195.7
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.