PubChemLite - Methscopolamine (C18H24NO4)

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)C

InChI

InChI=1S/C18H24NO4/c1-19(2)14-8-12(9-15(19)17-16(14)23-17)22-18(21)13(10-20)11-6-4-3-5-7-11/h3-7,12-17,20H,8-10H2,1-2H3/q+1/t12?,13-,14-,15+,16-,17+/m1/s1

InChIKey

LZCOQTDXKCNBEE-XJMZPCNVSA-N

Compound name

[(1R,2R,4S,5S)-9,9-dimethyl-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]+	319.17781	168.6
[M+Na]+	341.15975	176.2
[M-H]-	317.16325	173.7
[M+NH4]+	336.20435	181.0
[M+K]+	357.13369	167.8
[M+H-H2O]+	301.16779	165.3
[M+HCOO]-	363.16873	180.1
[M+CH3COO]-	377.18438	201.4
[M+Na-2H]-	339.14520	173.7
[M]+	318.16998	171.2
[M]-	318.17108	171.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

319.17781

168.6

[M+Na]+

341.15975

176.2

[M-H]-

317.16325

173.7

[M+NH4]+

336.20435

181.0

[M+K]+

357.13369

167.8

[M+H-H2O]+

301.16779

165.3

[M+HCOO]-

363.16873

180.1

[M+CH3COO]-

377.18438

201.4

[M+Na-2H]-

339.14520

173.7

[M]+

318.16998

171.2

[M]-

318.17108

171.2

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

Methscopolamine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe