PubChemLite - Schembl2956773 (C28H30N6O2)

Structural Information

Molecular Formula

SMILES

CC1=C(C=C(N1NC(=O)C2=NC=CN=C2)C3=CC=CC=C3)CN4CCN(CC4)C5=CC=CC=C5OC

InChI

InChI=1S/C28H30N6O2/c1-21-23(20-32-14-16-33(17-15-32)25-10-6-7-11-27(25)36-2)18-26(22-8-4-3-5-9-22)34(21)31-28(35)24-19-29-12-13-30-24/h3-13,18-19H,14-17,20H2,1-2H3,(H,31,35)

InChIKey

PLJBWOSKMVTYOJ-UHFFFAOYSA-N

Compound name

N-[3-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-2-methyl-5-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]+	483.25028	218.5
[M+Na]+	505.23222	222.3
[M-H]-	481.23572	226.9
[M+NH4]+	500.27682	218.9
[M+K]+	521.20616	214.1
[M+H-H2O]+	465.24026	202.8
[M+HCOO]-	527.24120	231.4
[M+CH3COO]-	541.25685	223.5
[M+Na-2H]-	503.21767	216.4
[M]+	482.24245	215.5
[M]-	482.24355	215.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

483.25028

218.5

[M+Na]+

505.23222

222.3

[M-H]-

481.23572

226.9

[M+NH4]+

500.27682

218.9

[M+K]+

521.20616

214.1

[M+H-H2O]+

465.24026

202.8

[M+HCOO]-

527.24120

231.4

[M+CH3COO]-

541.25685

223.5

[M+Na-2H]-

503.21767

216.4

[M]+

482.24245

215.5

[M]-

482.24355

215.5

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

Schembl2956773

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe