CID 489106

Chembl51667

Structural Information

Molecular Formula
C19H27NO5
SMILES
CCOC(=O)C1=C(C2=C(O1)C=CC=C2OCC(CNC(C)(C)C)O)C
InChI
InChI=1S/C19H27NO5/c1-6-23-18(22)17-12(2)16-14(8-7-9-15(16)25-17)24-11-13(21)10-20-19(3,4)5/h7-9,13,20-21H,6,10-11H2,1-5H3
InChIKey
VAKUOBVYGMAXIO-UHFFFAOYSA-N
Compound name
ethyl 4-[3-(tert-butylamino)-2-hydroxypropoxy]-3-methyl-1-benzofuran-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

349.18893 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 350.19621 185.4
[M+Na]+ 372.17815 191.8
[M-H]- 348.18165 189.5
[M+NH4]+ 367.22275 199.6
[M+K]+ 388.15209 190.9
[M+H-H2O]+ 332.18619 179.3
[M+HCOO]- 394.18713 204.7
[M+CH3COO]- 408.20278 215.0
[M+Na-2H]- 370.16360 187.6
[M]+ 349.18838 193.6
[M]- 349.18948 193.6
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.