PubChemLite - 1-methyl-n-[4-[[methyl(tetrahydropyran-4-yl)amino]methyl]phenyl]-7-(4-morpholinophenyl)-2,3-dihydro-1-benzazepine-4-carboxamide (C35H42N4O3)

Structural Information

Molecular Formula

SMILES

CN1CCC(=CC2=C1C=CC(=C2)C3=CC=C(C=C3)N4CCOCC4)C(=O)NC5=CC=C(C=C5)CN(C)C6CCOCC6

InChI

InChI=1S/C35H42N4O3/c1-37-16-13-29(35(40)36-31-8-3-26(4-9-31)25-38(2)32-14-19-41-20-15-32)24-30-23-28(7-12-34(30)37)27-5-10-33(11-6-27)39-17-21-42-22-18-39/h3-12,23-24,32H,13-22,25H2,1-2H3,(H,36,40)

InChIKey

FLRPMAYLUPYBJA-UHFFFAOYSA-N

Compound name

1-methyl-N-[4-[[methyl(oxan-4-yl)amino]methyl]phenyl]-7-(4-morpholin-4-ylphenyl)-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]+	567.33298	244.2
[M+Na]+	589.31492	242.3
[M-H]-	565.31842	257.2
[M+NH4]+	584.35952	241.6
[M+K]+	605.28886	243.3
[M+H-H2O]+	549.32296	229.3
[M+HCOO]-	611.32390	251.8
[M+CH3COO]-	625.33955	246.4
[M+Na-2H]-	587.30037	240.3
[M]+	566.32515	234.9
[M]-	566.32625	234.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

567.33298

244.2

[M+Na]+

589.31492

242.3

[M-H]-

565.31842

257.2

[M+NH4]+

584.35952

241.6

[M+K]+

605.28886

243.3

[M+H-H2O]+

549.32296

229.3

[M+HCOO]-

611.32390

251.8

[M+CH3COO]-

625.33955

246.4

[M+Na-2H]-

587.30037

240.3

[M]+

566.32515

234.9

[M]-

566.32625

234.9

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

1-methyl-n-[4-[[methyl(tetrahydropyran-4-yl)amino]methyl]phenyl]-7-(4-morpholinophenyl)-2,3-dihydro-1-benzazepine-4-carboxamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe