PubChemLite - Schembl3029085 (C38H49N3O4)

Structural Information

Molecular Formula

SMILES

CCCCOCCOC1=CC=C(C=C1)C2=CC3=C(C=C2)N(CCC(=C3)C(=O)NC4=CC=C(C=C4)CN(C)C5CCOCC5)CC

InChI

InChI=1S/C38H49N3O4/c1-4-6-21-43-24-25-45-36-14-9-30(10-15-36)31-11-16-37-33(26-31)27-32(17-20-41(37)5-2)38(42)39-34-12-7-29(8-13-34)28-40(3)35-18-22-44-23-19-35/h7-16,26-27,35H,4-6,17-25,28H2,1-3H3,(H,39,42)

InChIKey

CVPRKFUIFMIXQR-UHFFFAOYSA-N

Compound name

7-[4-(2-butoxyethoxy)phenyl]-1-ethyl-N-[4-[[methyl(oxan-4-yl)amino]methyl]phenyl]-2,3-dihydro-1-benzazepine-4-carboxamide

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	612.37958	257.5
[M+Na]+	634.36152	255.0
[M-H]-	610.36502	268.8
[M+NH4]+	629.40612	256.4
[M+K]+	650.33546	256.4
[M+H-H2O]+	594.36956	244.0
[M+HCOO]-	656.37050	269.5
[M+CH3COO]-	670.38615	269.0
[M+Na-2H]-	632.34697	253.0
[M]+	611.37175	255.7
[M]-	611.37285	255.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

612.37958

257.5

[M+Na]+

634.36152

255.0

[M-H]-

610.36502

268.8

[M+NH4]+

629.40612

256.4

[M+K]+

650.33546

256.4

[M+H-H2O]+

594.36956

244.0

[M+HCOO]-

656.37050

269.5

[M+CH3COO]-

670.38615

269.0

[M+Na-2H]-

632.34697

253.0

[M]+

611.37175

255.7

[M]-

611.37285

255.7

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Schembl3029085

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe