CID 489110

Chembl52854

Structural Information

Molecular Formula
C21H31NO4
SMILES
CCOC(=O)C1=C(C2=C(O1)C=CC=C2OCCCCCNC(C)(C)C)C
InChI
InChI=1S/C21H31NO4/c1-6-24-20(23)19-15(2)18-16(11-10-12-17(18)26-19)25-14-9-7-8-13-22-21(3,4)5/h10-12,22H,6-9,13-14H2,1-5H3
InChIKey
JGZDVTYUYRFWCS-UHFFFAOYSA-N
Compound name
ethyl 4-[5-(tert-butylamino)pentoxy]-3-methyl-1-benzofuran-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

14
Patents

361.2253 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 362.23258 192.0
[M+Na]+ 384.21452 198.6
[M-H]- 360.21802 197.1
[M+NH4]+ 379.25912 206.7
[M+K]+ 400.18846 196.7
[M+H-H2O]+ 344.22256 185.3
[M+HCOO]- 406.22350 213.0
[M+CH3COO]- 420.23915 220.2
[M+Na-2H]- 382.19997 194.5
[M]+ 361.22475 201.9
[M]- 361.22585 201.9
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

patents stripe