PubChemLite - Methylhomatropine (C17H24NO3)

Structural Information

Molecular Formula

SMILES

C[N+]1([C@@H]2CC[C@H]1CC(C2)OC(=O)C(C3=CC=CC=C3)O)C

InChI

InChI=1S/C17H24NO3/c1-18(2)13-8-9-14(18)11-15(10-13)21-17(20)16(19)12-6-4-3-5-7-12/h3-7,13-16,19H,8-11H2,1-2H3/q+1/t13-,14+,15?,16?

InChIKey

WKWOJBUWWZTUQV-PJPHBNEVSA-N

Compound name

[(1S,5R)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl] 2-hydroxy-2-phenylacetate

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]+	291.18291	170.1
[M+Na]+	313.16485	174.6
[M-H]-	289.16835	172.9
[M+NH4]+	308.20945	188.5
[M+K]+	329.13879	165.6
[M+H-H2O]+	273.17289	166.1
[M+HCOO]-	335.17383	183.5
[M+CH3COO]-	349.18948	192.3
[M+Na-2H]-	311.15030	173.3
[M]+	290.17508	166.2
[M]-	290.17618	166.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

291.18291

170.1

[M+Na]+

313.16485

174.6

[M-H]-

289.16835

172.9

[M+NH4]+

308.20945

188.5

[M+K]+

329.13879

165.6

[M+H-H2O]+

273.17289

166.1

[M+HCOO]-

335.17383

183.5

[M+CH3COO]-

349.18948

192.3

[M+Na-2H]-

311.15030

173.3

[M]+

290.17508

166.2

[M]-

290.17618

166.2

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

Methylhomatropine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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