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	195.3
[M+Na]+	400.19955	202.9
[M-H]-	376.20305	200.5
[M+NH4]+	395.24415	211.7
[M+K]+	416.17349	196.7
[M+H-H2O]+	360.20759	185.3
[M+HCOO]-	422.20853	207.0
[M+CH3COO]-	436.22418	203.9
[M+Na-2H]-	398.18500	192.9
[M]+	377.20978	194.5
[M]-	377.21088	194.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

378.21761

195.3

[M+Na]+

400.19955

202.9

[M-H]-

376.20305

200.5

[M+NH4]+

395.24415

211.7

[M+K]+

416.17349

196.7

[M+H-H2O]+

360.20759

185.3

[M+HCOO]-

422.20853

207.0

[M+CH3COO]-

436.22418

203.9

[M+Na-2H]-

398.18500

192.9

[M]+

377.20978

194.5

[M]-

377.21088

194.5

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