PubChemLite - 2-(5-chloro-2-thienyl)-n-{(3s)-1-[(1s)-1-methyl-2-morpholin-4-yl-2-oxoethyl]-2-oxopyrrolidin-3-yl}ethanesulfonamide (C17H24ClN3O5S2)

Structural Information

Molecular Formula

SMILES

C[C@@H](C(=O)N1CCOCC1)N2CC[C@@H](C2=O)NS(=O)(=O)CCC3=CC=C(S3)Cl

InChI

InChI=1S/C17H24ClN3O5S2/c1-12(16(22)20-7-9-26-10-8-20)21-6-4-14(17(21)23)19-28(24,25)11-5-13-2-3-15(18)27-13/h2-3,12,14,19H,4-11H2,1H3/t12-,14-/m0/s1

InChIKey

IAUZEBLXCOCAFL-JSGCOSHPSA-N

Compound name

2-(5-chlorothiophen-2-yl)-N-[(3S)-1-[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]-2-oxopyrrolidin-3-yl]ethanesulfonamide

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]+	450.09188	203.3
[M+Na]+	472.07382	207.7
[M-H]-	448.07732	210.6
[M+NH4]+	467.11842	213.0
[M+K]+	488.04776	204.4
[M+H-H2O]+	432.08186	198.2
[M+HCOO]-	494.08280	204.2
[M+CH3COO]-	508.09845	222.8
[M+Na-2H]-	470.05927	198.0
[M]+	449.08405	205.9
[M]-	449.08515	205.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

450.09188

203.3

[M+Na]+

472.07382

207.7

[M-H]-

448.07732

210.6

[M+NH4]+

467.11842

213.0

[M+K]+

488.04776

204.4

[M+H-H2O]+

432.08186

198.2

[M+HCOO]-

494.08280

204.2

[M+CH3COO]-

508.09845

222.8

[M+Na-2H]-

470.05927

198.0

[M]+

449.08405

205.9

[M]-

449.08515

205.9

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

2-(5-chloro-2-thienyl)-n-{(3s)-1-[(1s)-1-methyl-2-morpholin-4-yl-2-oxoethyl]-2-oxopyrrolidin-3-yl}ethanesulfonamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe