PubChemLite - Homatropine (C16H21NO3)

Structural Information

Molecular Formula

SMILES

CN1[C@@H]2CC[C@H]1CC(C2)OC(=O)C(C3=CC=CC=C3)O

InChI

InChI=1S/C16H21NO3/c1-17-12-7-8-13(17)10-14(9-12)20-16(19)15(18)11-5-3-2-4-6-11/h2-6,12-15,18H,7-10H2,1H3/t12-,13+,14?,15?

InChIKey

ZTVIKZXZYLEVOL-DGKWVBSXSA-N

Compound name

[(1S,5R)-8-methyl-8-azabicyclo[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]+	276.15941	164.4
[M+Na]+	298.14135	174.0
[M+NH4]+	293.18595	172.2
[M+K]+	314.11529	170.4
[M-H]-	274.14485	165.6
[M+Na-2H]-	296.12680	166.8
[M]+	275.15158	165.8
[M]-	275.15268	165.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

276.15941

164.4

[M+Na]+

298.14135

174.0

[M+NH4]+

293.18595

172.2

[M+K]+

314.11529

170.4

[M-H]-

274.14485

165.6

[M+Na-2H]-

296.12680

166.8

[M]+

275.15158

165.8

[M]-

275.15268

165.8

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

Homatropine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe