PubChemLite - 6-[4-[(2-phenylbenzoyl)amino]benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxylic acid (C33H24N2O4S)

Structural Information

Molecular Formula

SMILES

C1CN(C2=CC=CC=C2C3=C1C=C(S3)C(=O)O)C(=O)C4=CC=C(C=C4)NC(=O)C5=CC=CC=C5C6=CC=CC=C6

InChI

InChI=1S/C33H24N2O4S/c36-31(26-11-5-4-10-25(26)21-8-2-1-3-9-21)34-24-16-14-22(15-17-24)32(37)35-19-18-23-20-29(33(38)39)40-30(23)27-12-6-7-13-28(27)35/h1-17,20H,18-19H2,(H,34,36)(H,38,39)

InChIKey

COAVLJPBCNXFRY-UHFFFAOYSA-N

Compound name

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

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]+	545.15298	235.5
[M+Na]+	567.13492	239.1
[M-H]-	543.13842	247.7
[M+NH4]+	562.17952	240.8
[M+K]+	583.10886	237.6
[M+H-H2O]+	527.14296	227.5
[M+HCOO]-	589.14390	246.0
[M+CH3COO]-	603.15955	240.8
[M+Na-2H]-	565.12037	232.7
[M]+	544.14515	233.6
[M]-	544.14625	233.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

545.15298

235.5

[M+Na]+

567.13492

239.1

[M-H]-

543.13842

247.7

[M+NH4]+

562.17952

240.8

[M+K]+

583.10886

237.6

[M+H-H2O]+

527.14296

227.5

[M+HCOO]-

589.14390

246.0

[M+CH3COO]-

603.15955

240.8

[M+Na-2H]-

565.12037

232.7

[M]+

544.14515

233.6

[M]-

544.14625

233.6

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

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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