PubChemLite - Schembl2958626 (C34H34N6O)

Structural Information

Molecular Formula

SMILES

CC1=CC(=C(N1NC(=O)C2=NC=CN=C2)C3=CC=CC=C3)CN4CCN(CC4)C(C5=CC=CC=C5)C6=CC=CC=C6

InChI

InChI=1S/C34H34N6O/c1-26-23-30(33(29-15-9-4-10-16-29)40(26)37-34(41)31-24-35-17-18-36-31)25-38-19-21-39(22-20-38)32(27-11-5-2-6-12-27)28-13-7-3-8-14-28/h2-18,23-24,32H,19-22,25H2,1H3,(H,37,41)

InChIKey

QJGOVLYBGQQAPW-UHFFFAOYSA-N

Compound name

N-[3-[(4-benzhydrylpiperazin-1-yl)methyl]-5-methyl-2-phenylpyrrol-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]+	543.28668	230.1
[M+Na]+	565.26862	231.1
[M-H]-	541.27212	240.1
[M+NH4]+	560.31322	226.9
[M+K]+	581.24256	221.2
[M+H-H2O]+	525.27666	212.8
[M+HCOO]-	587.27760	240.6
[M+CH3COO]-	601.29325	233.0
[M+Na-2H]-	563.25407	227.2
[M]+	542.27885	223.8
[M]-	542.27995	223.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

543.28668

230.1

[M+Na]+

565.26862

231.1

[M-H]-

541.27212

240.1

[M+NH4]+

560.31322

226.9

[M+K]+

581.24256

221.2

[M+H-H2O]+

525.27666

212.8

[M+HCOO]-

587.27760

240.6

[M+CH3COO]-

601.29325

233.0

[M+Na-2H]-

563.25407

227.2

[M]+

542.27885

223.8

[M]-

542.27995

223.8

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

Schembl2958626

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe