CID 137321148

7-(2-methoxy-6-((4-methylpyridin-2-yl)methoxy)phenyl)-2,3,4,5,5a,9a-hexahydro-1h-3-benzazepine

Structural Information

Molecular Formula
C24H28N2O2
SMILES
CC1=CC(=NC=C1)COC2=CC=CC(=C2C3=CC4CCNCCC4C=C3)OC
InChI
InChI=1S/C24H28N2O2/c1-17-8-13-26-21(14-17)16-28-23-5-3-4-22(27-2)24(23)20-7-6-18-9-11-25-12-10-19(18)15-20/h3-8,13-15,18-19,25H,9-12,16H2,1-2H3
InChIKey
CQLSAYKHANAIMX-UHFFFAOYSA-N
Compound name
7-[2-methoxy-6-[(4-methylpyridin-2-yl)methoxy]phenyl]-2,3,4,5,5a,9a-hexahydro-1H-3-benzazepine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

0
Patents

376.2151 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 377.22238 195.0
[M+Na]+ 399.20432 199.0
[M-H]- 375.20782 201.4
[M+NH4]+ 394.24892 203.5
[M+K]+ 415.17826 196.9
[M+H-H2O]+ 359.21236 184.5
[M+HCOO]- 421.21330 208.4
[M+CH3COO]- 435.22895 202.2
[M+Na-2H]- 397.18977 196.2
[M]+ 376.21455 189.7
[M]- 376.21565 189.7
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

No patent data available for this compound.