PubChemLite - Schembl2629257 (C24H21ClN6O4)

Structural Information

Molecular Formula

SMILES

COC1=CN=C(C2=C1C(=CN2)C(=O)C(=O)N3CCN(CC3)C(=O)C4=CC=CC=C4)N5C=C(C=N5)Cl

InChI

InChI=1S/C24H21ClN6O4/c1-35-18-13-27-22(31-14-16(25)11-28-31)20-19(18)17(12-26-20)21(32)24(34)30-9-7-29(8-10-30)23(33)15-5-3-2-4-6-15/h2-6,11-14,26H,7-10H2,1H3

InChIKey

SVYLYDDMGKEOJY-UHFFFAOYSA-N

Compound name

1-(4-benzoylpiperazin-1-yl)-2-[7-(4-chloropyrazol-1-yl)-4-methoxy-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]+	493.13858	210.8
[M+Na]+	515.12052	217.6
[M-H]-	491.12402	216.5
[M+NH4]+	510.16512	213.3
[M+K]+	531.09446	210.7
[M+H-H2O]+	475.12856	198.1
[M+HCOO]-	537.12950	216.5
[M+CH3COO]-	551.14515	216.6
[M+Na-2H]-	513.10597	205.9
[M]+	492.13075	212.4
[M]-	492.13185	212.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

493.13858

210.8

[M+Na]+

515.12052

217.6

[M-H]-

491.12402

216.5

[M+NH4]+

510.16512

213.3

[M+K]+

531.09446

210.7

[M+H-H2O]+

475.12856

198.1

[M+HCOO]-

537.12950

216.5

[M+CH3COO]-

551.14515

216.6

[M+Na-2H]-

513.10597

205.9

[M]+

492.13075

212.4

[M]-

492.13185

212.4

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

Schembl2629257

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe