PubChemLite - Ditert-butyl (2ar,7br)-1-pyrrolidin-1-yl-7bh-cyclobuta[b]benzothiophene-2,2a-dicarboxylate (C24H31NO4S)

Structural Information

Molecular Formula

SMILES

CC(C)(C)OC(=O)C1=C([C@@H]2[C@]1(SC3=CC=CC=C23)C(=O)OC(C)(C)C)N4CCCC4

InChI

InChI=1S/C24H31NO4S/c1-22(2,3)28-20(26)18-19(25-13-9-10-14-25)17-15-11-7-8-12-16(15)30-24(17,18)21(27)29-23(4,5)6/h7-8,11-12,17H,9-10,13-14H2,1-6H3/t17-,24-/m1/s1

InChIKey

GRPTXKXXBXTROF-MZNJEOGPSA-N

Compound name

ditert-butyl (2aR,7bR)-1-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]+	430.20468	207.7
[M+Na]+	452.18662	210.8
[M-H]-	428.19012	213.9
[M+NH4]+	447.23122	217.7
[M+K]+	468.16056	211.5
[M+H-H2O]+	412.19466	198.3
[M+HCOO]-	474.19560	214.7
[M+CH3COO]-	488.21125	227.2
[M+Na-2H]-	450.17207	205.4
[M]+	429.19685	222.3
[M]-	429.19795	222.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

430.20468

207.7

[M+Na]+

452.18662

210.8

[M-H]-

428.19012

213.9

[M+NH4]+

447.23122

217.7

[M+K]+

468.16056

211.5

[M+H-H2O]+

412.19466

198.3

[M+HCOO]-

474.19560

214.7

[M+CH3COO]-

488.21125

227.2

[M+Na-2H]-

450.17207

205.4

[M]+

429.19685

222.3

[M]-

429.19795

222.3

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

Ditert-butyl (2ar,7br)-1-pyrrolidin-1-yl-7bh-cyclobuta[b]benzothiophene-2,2a-dicarboxylate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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