PubChemLite - Chembl337146 (C22H27N3O5S)

Structural Information

Molecular Formula

SMILES

C[C@H]1[C@@H]2[C@H](CCN2C(=O)[C@@H]3CCCN3S(=O)(=O)C4=CC=CC=C4)N(C1=O)C(=O)C5CC5

InChI

InChI=1S/C22H27N3O5S/c1-14-19-17(25(20(14)26)21(27)15-9-10-15)11-13-23(19)22(28)18-8-5-12-24(18)31(29,30)16-6-3-2-4-7-16/h2-4,6-7,14-15,17-19H,5,8-13H2,1H3/t14-,17-,18-,19+/m0/s1

InChIKey

SWVJBPJNKFQAQG-UDTPNQRGSA-N

Compound name

(3aS,6S,6aR)-1-[(2S)-1-(benzenesulfonyl)pyrrolidine-2-carbonyl]-4-(cyclopropanecarbonyl)-6-methyl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one

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]+	446.17442	206.4
[M+Na]+	468.15636	213.2
[M-H]-	444.15986	216.5
[M+NH4]+	463.20096	213.5
[M+K]+	484.13030	208.2
[M+H-H2O]+	428.16440	202.0
[M+HCOO]-	490.16534	214.4
[M+CH3COO]-	504.18099	226.5
[M+Na-2H]-	466.14181	197.5
[M]+	445.16659	209.4
[M]-	445.16769	209.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

446.17442

206.4

[M+Na]+

468.15636

213.2

[M-H]-

444.15986

216.5

[M+NH4]+

463.20096

213.5

[M+K]+

484.13030

208.2

[M+H-H2O]+

428.16440

202.0

[M+HCOO]-

490.16534

214.4

[M+CH3COO]-

504.18099

226.5

[M+Na-2H]-

466.14181

197.5

[M]+

445.16659

209.4

[M]-

445.16769

209.4

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

Chembl337146

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe