Pazinaclone (C25H23ClN4O4)

Structural Information

Molecular Formula

SMILES

C1CN(CCC12OCCO2)C(=O)CC3C4=CC=CC=C4C(=O)N3C5=NC6=C(C=C5)C=CC(=N6)Cl

InChI

InChI=1S/C25H23ClN4O4/c26-20-7-5-16-6-8-21(28-23(16)27-20)30-19(17-3-1-2-4-18(17)24(30)32)15-22(31)29-11-9-25(10-12-29)33-13-14-34-25/h1-8,19H,9-15H2

InChIKey

DPGKFACWOCLTCA-UHFFFAOYSA-N

Compound name

2-(7-chloro-1,8-naphthyridin-2-yl)-3-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-oxoethyl]-3H-isoindol-1-one

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]+	479.148056	213.1
[M+Na]+	501.129998	220.4
[M-H]-	477.133504	221.9
[M+NH4]+	496.174603	220.1
[M+K]+	517.103938	215.6
[M+H-H2O]+	461.138040	200.8
[M+HCOO]-	523.138981	216.5
[M+CH3COO]-	537.154631	219.7
[M+Na-2H]-	499.115446	209.1
[M]+	478.14023142	212.9
[M]-	478.14132858	212.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

479.148056

213.1

[M+Na]+

501.129998

220.4

[M-H]-

477.133504

221.9

[M+NH4]+

496.174603

220.1

[M+K]+

517.103938

215.6

[M+H-H2O]+

461.138040

200.8

[M+HCOO]-

523.138981

216.5

[M+CH3COO]-

537.154631

219.7

[M+Na-2H]-

499.115446

209.1

[M]+

478.14023142

212.9

[M]-

478.14132858

212.9

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

Pazinaclone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe