PubChemLite - Cimetropium (C21H28NO4)

Structural Information

Molecular Formula

SMILES

C[N+]1([C@@H]2CC(C[C@H]1[C@H]3[C@@H]2O3)OC(=O)[C@H](CO)C4=CC=CC=C4)CC5CC5

InChI

InChI=1S/C21H28NO4/c1-22(11-13-7-8-13)17-9-15(10-18(22)20-19(17)26-20)25-21(24)16(12-23)14-5-3-2-4-6-14/h2-6,13,15-20,23H,7-12H2,1H3/q+1/t15?,16-,17-,18+,19-,20+,22?/m1/s1

InChIKey

QVVOZYKELHAIPX-MWGADRMYSA-N

Compound name

[(1R,2R,4S,5S)-9-(cyclopropylmethyl)-9-methyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] (2S)-3-hydroxy-2-phenylpropanoate

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]+	359.20912	158.0
[M+Na]+	381.19106	171.6
[M+NH4]+	376.23566	168.4
[M+K]+	397.16500	170.4
[M-H]-	357.19456	175.2
[M+Na-2H]-	379.17651	167.6
[M]+	358.20129	167.2
[M]-	358.20239	167.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

359.20912

158.0

[M+Na]+

381.19106

171.6

[M+NH4]+

376.23566

168.4

[M+K]+

397.16500

170.4

[M-H]-

357.19456

175.2

[M+Na-2H]-

379.17651

167.6

[M]+

358.20129

167.2

[M]-

358.20239

167.2

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

Cimetropium

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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