PubChemLite - Schembl3037836 (C42H49N3O4)

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)C6=CC=CC=C6

InChI

InChI=1S/C42H49N3O4/c1-3-4-24-47-27-28-49-40-17-12-33(13-18-40)34-14-19-41-36(29-34)30-35(20-23-45(41)39-8-6-5-7-9-39)42(46)43-37-15-10-32(11-16-37)31-44(2)38-21-25-48-26-22-38/h5-19,29-30,38H,3-4,20-28,31H2,1-2H3,(H,43,46)

InChIKey

RLMYILFDVDENPR-UHFFFAOYSA-N

Compound name

7-[4-(2-butoxyethoxy)phenyl]-N-[4-[[methyl(oxan-4-yl)amino]methyl]phenyl]-1-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]+	660.37958	268.3
[M+Na]+	682.36152	265.2
[M-H]-	658.36502	281.5
[M+NH4]+	677.40612	264.5
[M+K]+	698.33546	266.0
[M+H-H2O]+	642.36956	253.5
[M+HCOO]-	704.37050	279.5
[M+CH3COO]-	718.38615	269.4
[M+Na-2H]-	680.34697	263.8
[M]+	659.37175	264.7
[M]-	659.37285	264.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

660.37958

268.3

[M+Na]+

682.36152

265.2

[M-H]-

658.36502

281.5

[M+NH4]+

677.40612

264.5

[M+K]+

698.33546

266.0

[M+H-H2O]+

642.36956

253.5

[M+HCOO]-

704.37050

279.5

[M+CH3COO]-

718.38615

269.4

[M+Na-2H]-

680.34697

263.8

[M]+

659.37175

264.7

[M]-

659.37285

264.7

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

Schembl3037836

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe