CID 3009413

Schembl6341012

Structural Information

Molecular Formula
C43H57N3O4
SMILES
CCCCOCCOC1=CC=C(C=C1)C2=CC3=C(C=C2)N(CCC(=C3)C(=O)NC4=CC=C(C=C4)CN(C)C5CCOCC5)CC6CCCCC6
InChI
InChI=1S/C43H57N3O4/c1-3-4-24-48-27-28-50-41-17-12-35(13-18-41)36-14-19-42-38(29-36)30-37(20-23-46(42)32-33-8-6-5-7-9-33)43(47)44-39-15-10-34(11-16-39)31-45(2)40-21-25-49-26-22-40/h10-19,29-30,33,40H,3-9,20-28,31-32H2,1-2H3,(H,44,47)
InChIKey
GXOPMNVOGYWTOF-UHFFFAOYSA-N
Compound name
7-[4-(2-butoxyethoxy)phenyl]-1-(cyclohexylmethyl)-N-[4-[[methyl(oxan-4-yl)amino]methyl]phenyl]-2,3-dihydro-1-benzazepine-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

679.43494 Da
Monoisotopic Mass

8.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 680.44222 271.1
[M+Na]+ 702.42416 264.8
[M-H]- 678.42766 282.9
[M+NH4]+ 697.46876 266.3
[M+K]+ 718.39810 265.4
[M+H-H2O]+ 662.43220 256.1
[M+HCOO]- 724.43314 278.2
[M+CH3COO]- 738.44879 270.4
[M+Na-2H]- 700.40961 263.6
[M]+ 679.43439 263.9
[M]- 679.43549 263.9
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.