PubChemLite - Ethyl 6-[4-[(2-phenylbenzoyl)amino]benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxylate (C35H28N2O4S)

Structural Information

Molecular Formula

SMILES

CCOC(=O)C1=CC2=C(S1)C3=CC=CC=C3N(CC2)C(=O)C4=CC=C(C=C4)NC(=O)C5=CC=CC=C5C6=CC=CC=C6

InChI

InChI=1S/C35H28N2O4S/c1-2-41-35(40)31-22-25-20-21-37(30-15-9-8-14-29(30)32(25)42-31)34(39)24-16-18-26(19-17-24)36-33(38)28-13-7-6-12-27(28)23-10-4-3-5-11-23/h3-19,22H,2,20-21H2,1H3,(H,36,38)

InChIKey

WCGLQBSPMHAJMB-UHFFFAOYSA-N

Compound name

ethyl 6-[4-[(2-phenylbenzoyl)amino]benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxylate

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]+	573.18428	244.7
[M+Na]+	595.16622	247.9
[M-H]-	571.16972	257.7
[M+NH4]+	590.21082	249.5
[M+K]+	611.14016	246.6
[M+H-H2O]+	555.17426	236.0
[M+HCOO]-	617.17520	255.9
[M+CH3COO]-	631.19085	249.7
[M+Na-2H]-	593.15167	241.1
[M]+	572.17645	244.7
[M]-	572.17755	244.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

573.18428

244.7

[M+Na]+

595.16622

247.9

[M-H]-

571.16972

257.7

[M+NH4]+

590.21082

249.5

[M+K]+

611.14016

246.6

[M+H-H2O]+

555.17426

236.0

[M+HCOO]-

617.17520

255.9

[M+CH3COO]-

631.19085

249.7

[M+Na-2H]-

593.15167

241.1

[M]+

572.17645

244.7

[M]-

572.17755

244.7

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

Ethyl 6-[4-[(2-phenylbenzoyl)amino]benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxylate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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