PubChemLite - Zalospirone (C24H29N5O2)

Structural Information

Molecular Formula

SMILES

C1CN(CCN1CCCCN2C(=O)[C@@H]3[C@@H]4C=C[C@H]([C@@H]3C2=O)[C@@H]5[C@H]4C=C5)C6=NC=CC=N6

InChI

InChI=1S/C24H29N5O2/c30-22-20-18-6-7-19(17-5-4-16(17)18)21(20)23(31)29(22)11-2-1-10-27-12-14-28(15-13-27)24-25-8-3-9-26-24/h3-9,16-21H,1-2,10-15H2/t16-,17+,18-,19+,20-,21+

InChIKey

AERLHOTUXIJQFV-RCPZPFRWSA-N

Compound name

(1S,2S,6R,7R,8R,11S)-4-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-4-azatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-3,5-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]+	420.23940	203.7
[M+Na]+	442.22134	205.5
[M-H]-	418.22484	203.6
[M+NH4]+	437.26594	206.5
[M+K]+	458.19528	202.0
[M+H-H2O]+	402.22938	185.1
[M+HCOO]-	464.23032	205.0
[M+CH3COO]-	478.24597	207.3
[M+Na-2H]-	440.20679	202.6
[M]+	419.23157	210.8
[M]-	419.23267	210.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

420.23940

203.7

[M+Na]+

442.22134

205.5

[M-H]-

418.22484

203.6

[M+NH4]+

437.26594

206.5

[M+K]+

458.19528

202.0

[M+H-H2O]+

402.22938

185.1

[M+HCOO]-

464.23032

205.0

[M+CH3COO]-

478.24597

207.3

[M+Na-2H]-

440.20679

202.6

[M]+

419.23157

210.8

[M]-

419.23267

210.8

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

Zalospirone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe