CID 489116

Chembl52631

Structural Information

Molecular Formula
C22H26N2O4
SMILES
CCC1=C(OC2=C1C(=CC=C2)OCCCNCC3=CN=CC=C3)C(=O)OCC
InChI
InChI=1S/C22H26N2O4/c1-3-17-20-18(9-5-10-19(20)28-21(17)22(25)26-4-2)27-13-7-12-24-15-16-8-6-11-23-14-16/h5-6,8-11,14,24H,3-4,7,12-13,15H2,1-2H3
InChIKey
JMQTXYVAPRXHMV-UHFFFAOYSA-N
Compound name
ethyl 3-ethyl-4-[3-(pyridin-3-ylmethylamino)propoxy]-1-benzofuran-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

13
Patents

382.18927 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 383.19655 193.6
[M+Na]+ 405.17849 200.3
[M-H]- 381.18199 200.5
[M+NH4]+ 400.22309 205.1
[M+K]+ 421.15243 197.1
[M+H-H2O]+ 365.18653 184.0
[M+HCOO]- 427.18747 215.8
[M+CH3COO]- 441.20312 221.8
[M+Na-2H]- 403.16394 196.6
[M]+ 382.18872 202.1
[M]- 382.18982 202.1
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