PubChemLite - Quilostigmine (C23H27N3O2)

Structural Information

Molecular Formula

SMILES

C[C@@]12CCN([C@@H]1N(C3=C2C=C(C=C3)OC(=O)N4CCC5=CC=CC=C5C4)C)C

InChI

InChI=1S/C23H27N3O2/c1-23-11-13-24(2)21(23)25(3)20-9-8-18(14-19(20)23)28-22(27)26-12-10-16-6-4-5-7-17(16)15-26/h4-9,14,21H,10-13,15H2,1-3H3/t21-,23+/m1/s1

InChIKey

IIFRKALDATVOJE-GGAORHGYSA-N

Compound name

[(3aR,8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate

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]+	378.21761	194.1
[M+Na]+	400.19955	206.3
[M+NH4]+	395.24415	203.7
[M+K]+	416.17349	200.4
[M-H]-	376.20305	197.2
[M+Na-2H]-	398.18500	197.7
[M]+	377.20978	196.8
[M]-	377.21088	196.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

378.21761

194.1

[M+Na]+

400.19955

206.3

[M+NH4]+

395.24415

203.7

[M+K]+

416.17349

200.4

[M-H]-

376.20305

197.2

[M+Na-2H]-

398.18500

197.7

[M]+

377.20978

196.8

[M]-

377.21088

196.8

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

Quilostigmine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe