PubChemLite - Chembl380643 (C19H21NO4S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C19H21NO4S/c1-11-7-6-10-20(11)16-14-12-8-4-5-9-13(12)25-19(14,18(22)24-3)15(16)17(21)23-2/h4-5,8-9,11,14H,6-7,10H2,1-3H3/t11-,14-,19-/m1/s1

InChIKey

KUBUYDVTPCZEOX-FRGNPEFRSA-N

Compound name

dimethyl (2aR,7bR)-1-[(2R)-2-methylpyrrolidin-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]+	360.12642	182.1
[M+Na]+	382.10836	187.8
[M-H]-	358.11186	189.2
[M+NH4]+	377.15296	195.1
[M+K]+	398.08230	188.0
[M+H-H2O]+	342.11640	172.2
[M+HCOO]-	404.11734	193.9
[M+CH3COO]-	418.13299	214.8
[M+Na-2H]-	380.09381	179.0
[M]+	359.11859	196.7
[M]-	359.11969	196.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

360.12642

182.1

[M+Na]+

382.10836

187.8

[M-H]-

358.11186

189.2

[M+NH4]+

377.15296

195.1

[M+K]+

398.08230

188.0

[M+H-H2O]+

342.11640

172.2

[M+HCOO]-

404.11734

193.9

[M+CH3COO]-

418.13299

214.8

[M+Na-2H]-

380.09381

179.0

[M]+

359.11859

196.7

[M]-

359.11969

196.7

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

Chembl380643

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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