PubChemLite - Ym-53403 (C36H29N3O3S)

Structural Information

Molecular Formula

SMILES

C1CC1NC(=O)C2=CC3=C(S2)C4=CC=CC=C4N(CC3)C(=O)C5=CC=C(C=C5)NC(=O)C6=CC=CC=C6C7=CC=CC=C7

InChI

InChI=1S/C36H29N3O3S/c40-34(29-11-5-4-10-28(29)23-8-2-1-3-9-23)37-26-16-14-24(15-17-26)36(42)39-21-20-25-22-32(35(41)38-27-18-19-27)43-33(25)30-12-6-7-13-31(30)39/h1-17,22,27H,18-21H2,(H,37,40)(H,38,41)

InChIKey

LNZINXTYRHOGTA-UHFFFAOYSA-N

Compound name

N-cyclopropyl-6-[4-[(2-phenylbenzoyl)amino]benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-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]+	584.20028	228.2
[M+Na]+	606.18222	231.6
[M-H]-	582.18572	242.7
[M+NH4]+	601.22682	228.3
[M+K]+	622.15616	229.9
[M+H-H2O]+	566.19026	221.2
[M+HCOO]-	628.19120	241.0
[M+CH3COO]-	642.20685	233.2
[M+Na-2H]-	604.16767	226.7
[M]+	583.19245	227.9
[M]-	583.19355	227.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

584.20028

228.2

[M+Na]+

606.18222

231.6

[M-H]-

582.18572

242.7

[M+NH4]+

601.22682

228.3

[M+K]+

622.15616

229.9

[M+H-H2O]+

566.19026

221.2

[M+HCOO]-

628.19120

241.0

[M+CH3COO]-

642.20685

233.2

[M+Na-2H]-

604.16767

226.7

[M]+

583.19245

227.9

[M]-

583.19355

227.9

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

Ym-53403

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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