PubChemLite - Alnespirone (C26H38N2O4)

Structural Information

Molecular Formula

SMILES

CCCN(CCCCN1C(=O)CC2(CCCC2)CC1=O)[C@H]3CC4=C(C=CC=C4OC)OC3

InChI

InChI=1S/C26H38N2O4/c1-3-13-27(20-16-21-22(31-2)9-8-10-23(21)32-19-20)14-6-7-15-28-24(29)17-26(18-25(28)30)11-4-5-12-26/h8-10,20H,3-7,11-19H2,1-2H3/t20-/m0/s1

InChIKey

DLLULNTXJPATBC-FQEVSTJZSA-N

Compound name

8-[4-[[(3S)-5-methoxy-3,4-dihydro-2H-chromen-3-yl]-propylamino]butyl]-8-azaspiro[4.5]decane-7,9-dione

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]+	443.29045	211.7
[M+Na]+	465.27239	220.2
[M+NH4]+	460.31699	219.4
[M+K]+	481.24633	212.9
[M-H]-	441.27589	217.0
[M+Na-2H]-	463.25784	214.4
[M]+	442.28262	214.2
[M]-	442.28372	214.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

443.29045

211.7

[M+Na]+

465.27239

220.2

[M+NH4]+

460.31699

219.4

[M+K]+

481.24633

212.9

[M-H]-

441.27589

217.0

[M+Na-2H]-

463.25784

214.4

[M]+

442.28262

214.2

[M]-

442.28372

214.2

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

Alnespirone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe