PubChemLite - Schembl2960974 (C26H27N7O)

Structural Information

Molecular Formula

SMILES

CC1=CC(=C(N1NC(=O)C2=NC=CN=C2)C3=CC=CC=C3)CN4CCN(CC4)C5=CC=CC=N5

InChI

InChI=1S/C26H27N7O/c1-20-17-22(19-31-13-15-32(16-14-31)24-9-5-6-10-29-24)25(21-7-3-2-4-8-21)33(20)30-26(34)23-18-27-11-12-28-23/h2-12,17-18H,13-16,19H2,1H3,(H,30,34)

InChIKey

MZRBWZXSQIEXIU-UHFFFAOYSA-N

Compound name

N-[5-methyl-2-phenyl-3-[(4-pyridin-2-ylpiperazin-1-yl)methyl]pyrrol-1-yl]pyrazine-2-carboxamide

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]+	454.23500	210.4
[M+Na]+	476.21694	214.6
[M-H]-	452.22044	217.4
[M+NH4]+	471.26154	210.5
[M+K]+	492.19088	205.4
[M+H-H2O]+	436.22498	194.3
[M+HCOO]-	498.22592	222.5
[M+CH3COO]-	512.24157	215.3
[M+Na-2H]-	474.20239	210.0
[M]+	453.22717	205.6
[M]-	453.22827	205.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

454.23500

210.4

[M+Na]+

476.21694

214.6

[M-H]-

452.22044

217.4

[M+NH4]+

471.26154

210.5

[M+K]+

492.19088

205.4

[M+H-H2O]+

436.22498

194.3

[M+HCOO]-

498.22592

222.5

[M+CH3COO]-

512.24157

215.3

[M+Na-2H]-

474.20239

210.0

[M]+

453.22717

205.6

[M]-

453.22827

205.6

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

Schembl2960974

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe