CID 65637

Zatebradine

Structural Information

Molecular Formula
C26H36N2O5
SMILES
CN(CCCN1CCC2=CC(=C(C=C2CC1=O)OC)OC)CCC3=CC(=C(C=C3)OC)OC
InChI
InChI=1S/C26H36N2O5/c1-27(13-9-19-7-8-22(30-2)23(15-19)31-3)11-6-12-28-14-10-20-16-24(32-4)25(33-5)17-21(20)18-26(28)29/h7-8,15-17H,6,9-14,18H2,1-5H3
InChIKey
KEDQCFRVSHYKLR-UHFFFAOYSA-N
Compound name
3-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propyl]-7,8-dimethoxy-2,5-dihydro-1H-3-benzazepin-4-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

145
References

914
Patents

456.26242 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 457.26970 211.5
[M+Na]+ 479.25164 215.1
[M-H]- 455.25514 219.2
[M+NH4]+ 474.29624 220.0
[M+K]+ 495.22558 218.1
[M+H-H2O]+ 439.25968 201.8
[M+HCOO]- 501.26062 229.2
[M+CH3COO]- 515.27627 241.6
[M+Na-2H]- 477.23709 210.1
[M]+ 456.26187 216.8
[M]- 456.26297 216.8
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