PubChemLite - 6-chloro-n-{(3s)-1-[(1s)-1-methyl-2-morpholin-4-yl-2-oxoethyl]-2-oxopyrrolidin-3-yl}-1-benzothiophene-2-sulfonamide (C19H22ClN3O5S2)

Structural Information

Molecular Formula

SMILES

C[C@@H](C(=O)N1CCOCC1)N2CC[C@@H](C2=O)NS(=O)(=O)C3=CC4=C(S3)C=C(C=C4)Cl

InChI

InChI=1S/C19H22ClN3O5S2/c1-12(18(24)22-6-8-28-9-7-22)23-5-4-15(19(23)25)21-30(26,27)17-10-13-2-3-14(20)11-16(13)29-17/h2-3,10-12,15,21H,4-9H2,1H3/t12-,15-/m0/s1

InChIKey

PHLKBODTBJLXRD-WFASDCNBSA-N

Compound name

6-chloro-N-[(3S)-1-[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]-2-oxopyrrolidin-3-yl]-1-benzothiophene-2-sulfonamide

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]+	472.07622	206.8
[M+Na]+	494.05816	213.5
[M-H]-	470.06166	215.5
[M+NH4]+	489.10276	216.8
[M+K]+	510.03210	209.8
[M+H-H2O]+	454.06620	202.4
[M+HCOO]-	516.06714	208.3
[M+CH3COO]-	530.08279	227.5
[M+Na-2H]-	492.04361	204.0
[M]+	471.06839	211.2
[M]-	471.06949	211.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

472.07622

206.8

[M+Na]+

494.05816

213.5

[M-H]-

470.06166

215.5

[M+NH4]+

489.10276

216.8

[M+K]+

510.03210

209.8

[M+H-H2O]+

454.06620

202.4

[M+HCOO]-

516.06714

208.3

[M+CH3COO]-

530.08279

227.5

[M+Na-2H]-

492.04361

204.0

[M]+

471.06839

211.2

[M]-

471.06949

211.2

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

6-chloro-n-{(3s)-1-[(1s)-1-methyl-2-morpholin-4-yl-2-oxoethyl]-2-oxopyrrolidin-3-yl}-1-benzothiophene-2-sulfonamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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