PubChemLite - 2-{[(1,3-dioxo-1,3-dihydro-2h-isoindol-2-yl)acetyl]amino}-n-(2-furylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (C24H21N3O5S)

Structural Information

Molecular Formula

SMILES

C1CCC2=C(C1)C(=C(S2)NC(=O)CN3C(=O)C4=CC=CC=C4C3=O)C(=O)NCC5=CC=CO5

InChI

InChI=1S/C24H21N3O5S/c28-19(13-27-23(30)15-7-1-2-8-16(15)24(27)31)26-22-20(17-9-3-4-10-18(17)33-22)21(29)25-12-14-6-5-11-32-14/h1-2,5-8,11H,3-4,9-10,12-13H2,(H,25,29)(H,26,28)

InChIKey

MVPMPPRYKSOSOJ-UHFFFAOYSA-N

Compound name

2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-N-(furan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-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]+	464.12746	207.3
[M+Na]+	486.10940	213.7
[M-H]-	462.11290	219.5
[M+NH4]+	481.15400	220.2
[M+K]+	502.08334	210.7
[M+H-H2O]+	446.11744	202.2
[M+HCOO]-	508.11838	223.6
[M+CH3COO]-	522.13403	216.7
[M+Na-2H]-	484.09485	204.1
[M]+	463.11963	212.5
[M]-	463.12073	212.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

464.12746

207.3

[M+Na]+

486.10940

213.7

[M-H]-

462.11290

219.5

[M+NH4]+

481.15400

220.2

[M+K]+

502.08334

210.7

[M+H-H2O]+

446.11744

202.2

[M+HCOO]-

508.11838

223.6

[M+CH3COO]-

522.13403

216.7

[M+Na-2H]-

484.09485

204.1

[M]+

463.11963

212.5

[M]-

463.12073

212.5

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

2-{[(1,3-dioxo-1,3-dihydro-2h-isoindol-2-yl)acetyl]amino}-n-(2-furylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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