PubChemLite - 5-(5-chloro-2-thienyl)-n-{(3s)-1-[(1s)-1-methyl-2-morpholin-4-yl-2-oxoethyl]-2-oxopyrrolidin-3-yl}-1h-1,2,4-triazole-3-sulfonamide (C17H21ClN6O5S2)

Structural Information

Molecular Formula

SMILES

C[C@@H](C(=O)N1CCOCC1)N2CC[C@@H](C2=O)NS(=O)(=O)C3=NC(=NN3)C4=CC=C(S4)Cl

InChI

InChI=1S/C17H21ClN6O5S2/c1-10(15(25)23-6-8-29-9-7-23)24-5-4-11(16(24)26)22-31(27,28)17-19-14(20-21-17)12-2-3-13(18)30-12/h2-3,10-11,22H,4-9H2,1H3,(H,19,20,21)/t10-,11-/m0/s1

InChIKey

FKCQUVAGEOSYRU-QWRGUYRKSA-N

Compound name

3-(5-chlorothiophen-2-yl)-N-[(3S)-1-[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]-2-oxopyrrolidin-3-yl]-1H-1,2,4-triazole-5-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]+	489.07762	207.1
[M+Na]+	511.05956	214.2
[M-H]-	487.06306	215.0
[M+NH4]+	506.10416	212.8
[M+K]+	527.03350	211.0
[M+H-H2O]+	471.06760	202.0
[M+HCOO]-	533.06854	207.1
[M+CH3COO]-	547.08419	214.0
[M+Na-2H]-	509.04501	200.5
[M]+	488.06979	209.8
[M]-	488.07089	209.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

489.07762

207.1

[M+Na]+

511.05956

214.2

[M-H]-

487.06306

215.0

[M+NH4]+

506.10416

212.8

[M+K]+

527.03350

211.0

[M+H-H2O]+

471.06760

202.0

[M+HCOO]-

533.06854

207.1

[M+CH3COO]-

547.08419

214.0

[M+Na-2H]-

509.04501

200.5

[M]+

488.06979

209.8

[M]-

488.07089

209.8

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

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe