PubChemLite - (2r)-2-(5-chloro-2-thienyl)-n-{(3s)-1-[(1s)-1-methyl-2-morpholin-4-yl-2-oxoethyl]-2-oxopyrrolidin-3-yl}propene-1-sulfonamide (C18H24ClN3O5S2)

Structural Information

Molecular Formula

SMILES

C[C@@H](C(=O)N1CCOCC1)N2CC[C@@H](C2=O)NS(=O)(=O)/C=C(\C)/C3=CC=C(S3)Cl

InChI

InChI=1S/C18H24ClN3O5S2/c1-12(15-3-4-16(19)28-15)11-29(25,26)20-14-5-6-22(18(14)24)13(2)17(23)21-7-9-27-10-8-21/h3-4,11,13-14,20H,5-10H2,1-2H3/b12-11+/t13-,14-/m0/s1

InChIKey

YMJHMJLNQLVUAV-GHYUOPHCSA-N

Compound name

(E)-2-(5-chlorothiophen-2-yl)-N-[(3S)-1-[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]-2-oxopyrrolidin-3-yl]prop-1-ene-1-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]+	462.09188	207.0
[M+Na]+	484.07382	210.8
[M-H]-	460.07732	214.2
[M+NH4]+	479.11842	216.0
[M+K]+	500.04776	207.4
[M+H-H2O]+	444.08186	202.1
[M+HCOO]-	506.08280	206.7
[M+CH3COO]-	520.09845	225.2
[M+Na-2H]-	482.05927	200.5
[M]+	461.08405	208.6
[M]-	461.08515	208.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

462.09188

207.0

[M+Na]+

484.07382

210.8

[M-H]-

460.07732

214.2

[M+NH4]+

479.11842

216.0

[M+K]+

500.04776

207.4

[M+H-H2O]+

444.08186

202.1

[M+HCOO]-

506.08280

206.7

[M+CH3COO]-

520.09845

225.2

[M+Na-2H]-

482.05927

200.5

[M]+

461.08405

208.6

[M]-

461.08515

208.6

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

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe