PubChemLite - Schembl2629053 (C26H21ClN6O4)

Structural Information

Molecular Formula

SMILES

C1CN(CCN1C(=O)C2=CC=CC=C2)C(=O)C(=O)C3=CNC4=C3C(=CN=C4C(=O)NC5=CN=CC=C5)Cl

InChI

InChI=1S/C26H21ClN6O4/c27-19-15-30-22(24(35)31-17-7-4-8-28-13-17)21-20(19)18(14-29-21)23(34)26(37)33-11-9-32(10-12-33)25(36)16-5-2-1-3-6-16/h1-8,13-15,29H,9-12H2,(H,31,35)

InChIKey

MYINTCMADJSAJP-UHFFFAOYSA-N

Compound name

3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-chloro-N-pyridin-3-yl-1H-pyrrolo[2,3-c]pyridine-7-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]+	517.13858	214.2
[M+Na]+	539.12052	218.7
[M-H]-	515.12402	220.0
[M+NH4]+	534.16512	214.4
[M+K]+	555.09446	211.3
[M+H-H2O]+	499.12856	201.1
[M+HCOO]-	561.12950	220.1
[M+CH3COO]-	575.14515	218.9
[M+Na-2H]-	537.10597	213.0
[M]+	516.13075	213.1
[M]-	516.13185	213.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

517.13858

214.2

[M+Na]+

539.12052

218.7

[M-H]-

515.12402

220.0

[M+NH4]+

534.16512

214.4

[M+K]+

555.09446

211.3

[M+H-H2O]+

499.12856

201.1

[M+HCOO]-

561.12950

220.1

[M+CH3COO]-

575.14515

218.9

[M+Na-2H]-

537.10597

213.0

[M]+

516.13075

213.1

[M]-

516.13185

213.1

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

Schembl2629053

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe