PubChemLite - Schembl1763036 (C28H30N6O4)

Structural Information

Molecular Formula

SMILES

CC(C)CC1=NN(C=C1)C2=NC=C(C3=C2NC=C3C(=O)C(=O)N4CCN(CC4)C(=O)C5=CC=CC=C5)OC

InChI

InChI=1S/C28H30N6O4/c1-18(2)15-20-9-10-34(31-20)26-24-23(22(38-3)17-30-26)21(16-29-24)25(35)28(37)33-13-11-32(12-14-33)27(36)19-7-5-4-6-8-19/h4-10,16-18,29H,11-15H2,1-3H3

InChIKey

DDCBNYLKKRIUBQ-UHFFFAOYSA-N

Compound name

1-(4-benzoylpiperazin-1-yl)-2-[4-methoxy-7-[3-(2-methylpropyl)pyrazol-1-yl]-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-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]+	515.24013	221.0
[M+Na]+	537.22207	225.0
[M-H]-	513.22557	226.6
[M+NH4]+	532.26667	221.7
[M+K]+	553.19601	219.0
[M+H-H2O]+	497.23011	208.6
[M+HCOO]-	559.23105	229.1
[M+CH3COO]-	573.24670	225.6
[M+Na-2H]-	535.20752	213.9
[M]+	514.23230	221.2
[M]-	514.23340	221.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

515.24013

221.0

[M+Na]+

537.22207

225.0

[M-H]-

513.22557

226.6

[M+NH4]+

532.26667

221.7

[M+K]+

553.19601

219.0

[M+H-H2O]+

497.23011

208.6

[M+HCOO]-

559.23105

229.1

[M+CH3COO]-

573.24670

225.6

[M+Na-2H]-

535.20752

213.9

[M]+

514.23230

221.2

[M]-

514.23340

221.2

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

Schembl1763036

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe