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
3
Annotation Hits

145
References

924
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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.