Enadoline (C24H32N2O3)

Structural Information

Molecular Formula

SMILES

CN([C@H]1CC[C@@]2(CCCO2)C[C@@H]1N3CCCC3)C(=O)CC4=C5C=COC5=CC=C4

InChI

InChI=1S/C24H32N2O3/c1-25(23(27)16-18-6-4-7-22-19(18)9-15-28-22)20-8-11-24(10-5-14-29-24)17-21(20)26-12-2-3-13-26/h4,6-7,9,15,20-21H,2-3,5,8,10-14,16-17H2,1H3/t20-,21-,24-/m0/s1

InChIKey

JMBYBVLCYODBJQ-HFMPRLQTSA-N

Compound name

2-(1-benzofuran-4-yl)-N-methyl-N-[(5R,7S,8S)-7-pyrrolidin-1-yl-1-oxaspiro[4.5]decan-8-yl]acetamide

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]+	397.248576	195.9
[M+Na]+	419.230518	198.2
[M-H]-	395.234024	208.6
[M+NH4]+	414.275123	210.7
[M+K]+	435.204458	197.0
[M+H-H2O]+	379.238560	188.5
[M+HCOO]-	441.239501	211.0
[M+CH3COO]-	455.255151	204.8
[M+Na-2H]-	417.215966	191.3
[M]+	396.24075142	192.9
[M]-	396.24184858	192.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

397.248576

195.9

[M+Na]+

419.230518

198.2

[M-H]-

395.234024

208.6

[M+NH4]+

414.275123

210.7

[M+K]+

435.204458

197.0

[M+H-H2O]+

379.238560

188.5

[M+HCOO]-

441.239501

211.0

[M+CH3COO]-

455.255151

204.8

[M+Na-2H]-

417.215966

191.3

[M]+

396.24075142

192.9

[M]-

396.24184858

192.9

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

Enadoline

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe