PubChemLite - Benzo[b]thiophene-3-carboxylic acid, 2-[[[[(3,4-dihydro-2(1h)-isoquinolinyl)sulfonyl]amino]carbonyl]amino]-4,5,6,7-tetrahydro-, ethyl ester (C21H25N3O5S2)

Structural Information

Molecular Formula

SMILES

CCOC(=O)C1=C(SC2=C1CCCC2)NC(=O)NS(=O)(=O)N3CCC4=CC=CC=C4C3

InChI

InChI=1S/C21H25N3O5S2/c1-2-29-20(25)18-16-9-5-6-10-17(16)30-19(18)22-21(26)23-31(27,28)24-12-11-14-7-3-4-8-15(14)13-24/h3-4,7-8H,2,5-6,9-13H2,1H3,(H2,22,23,26)

InChIKey

ZSJUCCIVQPUVCN-UHFFFAOYSA-N

Compound name

ethyl 2-(3,4-dihydro-1H-isoquinolin-2-ylsulfonylcarbamoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-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]+	464.13085	201.3
[M+Na]+	486.11279	204.0
[M-H]-	462.11629	205.7
[M+NH4]+	481.15739	211.4
[M+K]+	502.08673	199.7
[M+H-H2O]+	446.12083	194.9
[M+HCOO]-	508.12177	206.5
[M+CH3COO]-	522.13742	231.4
[M+Na-2H]-	484.09824	203.8
[M]+	463.12302	202.3
[M]-	463.12412	202.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

464.13085

201.3

[M+Na]+

486.11279

204.0

[M-H]-

462.11629

205.7

[M+NH4]+

481.15739

211.4

[M+K]+

502.08673

199.7

[M+H-H2O]+

446.12083

194.9

[M+HCOO]-

508.12177

206.5

[M+CH3COO]-

522.13742

231.4

[M+Na-2H]-

484.09824

203.8

[M]+

463.12302

202.3

[M]-

463.12412

202.3

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

Benzo[b]thiophene-3-carboxylic acid, 2-[[[[(3,4-dihydro-2(1h)-isoquinolinyl)sulfonyl]amino]carbonyl]amino]-4,5,6,7-tetrahydro-, ethyl ester

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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