PubChemLite - Schembl1763434 (C24H21ClN6O3)

Structural Information

Molecular Formula

SMILES

C[C@@H]1CN(CCN1C(=O)C(=O)C2=CNC3=C2N=C(C=C3C4=NC=CN4)Cl)C(=O)C5=CC=CC=C5

InChI

InChI=1S/C24H21ClN6O3/c1-14-13-30(23(33)15-5-3-2-4-6-15)9-10-31(14)24(34)21(32)17-12-28-19-16(22-26-7-8-27-22)11-18(25)29-20(17)19/h2-8,11-12,14,28H,9-10,13H2,1H3,(H,26,27)/t14-/m1/s1

InChIKey

NAGLQVPUDYIOPK-CQSZACIVSA-N

Compound name

1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[5-chloro-7-(1H-imidazol-2-yl)-1H-pyrrolo[3,2-b]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]+	477.14363	209.0
[M+Na]+	499.12557	215.8
[M-H]-	475.12907	213.6
[M+NH4]+	494.17017	211.7
[M+K]+	515.09951	207.4
[M+H-H2O]+	459.13361	196.9
[M+HCOO]-	521.13455	213.3
[M+CH3COO]-	535.15020	214.5
[M+Na-2H]-	497.11102	203.6
[M]+	476.13580	207.8
[M]-	476.13690	207.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

477.14363

209.0

[M+Na]+

499.12557

215.8

[M-H]-

475.12907

213.6

[M+NH4]+

494.17017

211.7

[M+K]+

515.09951

207.4

[M+H-H2O]+

459.13361

196.9

[M+HCOO]-

521.13455

213.3

[M+CH3COO]-

535.15020

214.5

[M+Na-2H]-

497.11102

203.6

[M]+

476.13580

207.8

[M]-

476.13690

207.8

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

Schembl1763434

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe