PubChemLite - [1,1'-biphenyl]-2-carboxamide, n-[4-[[4,5-dihydro-2-(4-morpholinylcarbonyl)-6h-thieno[3,2-d][1]benzazepin-6-yl]carbonyl]phenyl]- (C37H31N3O4S)

Structural Information

Molecular Formula

SMILES

C1CN(C2=CC=CC=C2C3=C1C=C(S3)C(=O)N4CCOCC4)C(=O)C5=CC=C(C=C5)NC(=O)C6=CC=CC=C6C7=CC=CC=C7

InChI

InChI=1S/C37H31N3O4S/c41-35(30-11-5-4-10-29(30)25-8-2-1-3-9-25)38-28-16-14-26(15-17-28)36(42)40-19-18-27-24-33(37(43)39-20-22-44-23-21-39)45-34(27)31-12-6-7-13-32(31)40/h1-17,24H,18-23H2,(H,38,41)

InChIKey

BKRNVBZACQROEE-UHFFFAOYSA-N

Compound name

N-[4-[2-(morpholine-4-carbonyl)-4,5-dihydrothieno[3,2-d][1]benzazepine-6-carbonyl]phenyl]-2-phenylbenzamide

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]+	614.21083	248.6
[M+Na]+	636.19277	250.0
[M-H]-	612.19627	262.4
[M+NH4]+	631.23737	248.6
[M+K]+	652.16671	249.1
[M+H-H2O]+	596.20081	238.1
[M+HCOO]-	658.20175	254.5
[M+CH3COO]-	672.21740	251.7
[M+Na-2H]-	634.17822	244.0
[M]+	613.20300	243.8
[M]-	613.20410	243.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

614.21083

248.6

[M+Na]+

636.19277

250.0

[M-H]-

612.19627

262.4

[M+NH4]+

631.23737

248.6

[M+K]+

652.16671

249.1

[M+H-H2O]+

596.20081

238.1

[M+HCOO]-

658.20175

254.5

[M+CH3COO]-

672.21740

251.7

[M+Na-2H]-

634.17822

244.0

[M]+

613.20300

243.8

[M]-

613.20410

243.8

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

[1,1'-biphenyl]-2-carboxamide, n-[4-[[4,5-dihydro-2-(4-morpholinylcarbonyl)-6h-thieno[3,2-d][1]benzazepin-6-yl]carbonyl]phenyl]-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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