PubChemLite - Deptropine (C23H27NO)

Structural Information

Molecular Formula

SMILES

CN1[C@@H]2CC[C@H]1CC(C2)OC3C4=CC=CC=C4CCC5=CC=CC=C35

InChI

InChI=1S/C23H27NO/c1-24-18-12-13-19(24)15-20(14-18)25-23-21-8-4-2-6-16(21)10-11-17-7-3-5-9-22(17)23/h2-9,18-20,23H,10-15H2,1H3/t18-,19+,20?

InChIKey

ZWPODSUQWXAZNC-YOFSQIOKSA-N

Compound name

(1R,5S)-8-methyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyloxy)-8-azabicyclo[3.2.1]octane

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]+	334.21654	181.9
[M+Na]+	356.19848	186.9
[M-H]-	332.20198	188.6
[M+NH4]+	351.24308	198.6
[M+K]+	372.17242	182.6
[M+H-H2O]+	316.20652	175.0
[M+HCOO]-	378.20746	194.5
[M+CH3COO]-	392.22311	190.7
[M+Na-2H]-	354.18393	183.2
[M]+	333.20871	176.2
[M]-	333.20981	176.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

334.21654

181.9

[M+Na]+

356.19848

186.9

[M-H]-

332.20198

188.6

[M+NH4]+

351.24308

198.6

[M+K]+

372.17242

182.6

[M+H-H2O]+

316.20652

175.0

[M+HCOO]-

378.20746

194.5

[M+CH3COO]-

392.22311

190.7

[M+Na-2H]-

354.18393

183.2

[M]+

333.20871

176.2

[M]-

333.20981

176.2

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

Deptropine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe