PubChemLite - Trospium (C25H30NO3)

Structural Information

Molecular Formula

SMILES

C1CC[N+]2(C1)[C@@H]3CC[C@H]2CC(C3)OC(=O)C(C4=CC=CC=C4)(C5=CC=CC=C5)O

InChI

InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?

InChIKey

OYYDSUSKLWTMMQ-AIZNXBIQSA-N

Compound name

[(1S,5R)-spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yl] 2-hydroxy-2,2-diphenylacetate

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]+	393.22984	199.3
[M+Na]+	415.21178	200.2
[M-H]-	391.21528	207.1
[M+NH4]+	410.25638	213.8
[M+K]+	431.18572	189.3
[M+H-H2O]+	375.21982	192.7
[M+HCOO]-	437.22076	210.0
[M+CH3COO]-	451.23641	207.8
[M+Na-2H]-	413.19723	200.3
[M]+	392.22201	191.3
[M]-	392.22311	191.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

393.22984

199.3

[M+Na]+

415.21178

200.2

[M-H]-

391.21528

207.1

[M+NH4]+

410.25638

213.8

[M+K]+

431.18572

189.3

[M+H-H2O]+

375.21982

192.7

[M+HCOO]-

437.22076

210.0

[M+CH3COO]-

451.23641

207.8

[M+Na-2H]-

413.19723

200.3

[M]+

392.22201

191.3

[M]-

392.22311

191.3

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

Trospium

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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