PubChemLite - Chembl378891 (C20H23NO5S)

Structural Information

Molecular Formula

SMILES

COC[C@H]1CCCN1C2=C([C@]3([C@@H]2C4=CC=CC=C4S3)C(=O)OC)C(=O)OC

InChI

InChI=1S/C20H23NO5S/c1-24-11-12-7-6-10-21(12)17-15-13-8-4-5-9-14(13)27-20(15,19(23)26-3)16(17)18(22)25-2/h4-5,8-9,12,15H,6-7,10-11H2,1-3H3/t12-,15-,20-/m1/s1

InChIKey

UNAMQNCWXYHUFL-ASNKJTAVSA-N

Compound name

dimethyl (2aR,7bR)-1-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-7bH-cyclobuta[b][1]benzothiole-2,2a-dicarboxylate

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]+	390.13698	188.8
[M+Na]+	412.11892	193.5
[M-H]-	388.12242	195.5
[M+NH4]+	407.16352	200.3
[M+K]+	428.09286	194.3
[M+H-H2O]+	372.12696	178.6
[M+HCOO]-	434.12790	200.4
[M+CH3COO]-	448.14355	219.7
[M+Na-2H]-	410.10437	185.5
[M]+	389.12915	205.0
[M]-	389.13025	205.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

390.13698

188.8

[M+Na]+

412.11892

193.5

[M-H]-

388.12242

195.5

[M+NH4]+

407.16352

200.3

[M+K]+

428.09286

194.3

[M+H-H2O]+

372.12696

178.6

[M+HCOO]-

434.12790

200.4

[M+CH3COO]-

448.14355

219.7

[M+Na-2H]-

410.10437

185.5

[M]+

389.12915

205.0

[M]-

389.13025

205.0

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

Chembl378891

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe