PubChemLite - Schembl2629193 (C23H20FN7O3)

Structural Information

Molecular Formula

SMILES

C[C@@H]1CN(CCN1C(=O)C2=CC=CC=C2)C(=O)C(=O)C3=CNC4=C3C(=CN=C4N5C=CN=N5)F

InChI

InChI=1S/C23H20FN7O3/c1-14-13-29(9-10-30(14)22(33)15-5-3-2-4-6-15)23(34)20(32)16-11-25-19-18(16)17(24)12-26-21(19)31-8-7-27-28-31/h2-8,11-12,14,25H,9-10,13H2,1H3/t14-/m1/s1

InChIKey

SBSJTJYPWHWFHR-CQSZACIVSA-N

Compound name

1-[(3R)-4-benzoyl-3-methylpiperazin-1-yl]-2-[4-fluoro-7-(triazol-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]+	462.16844	206.4
[M+Na]+	484.15038	213.6
[M-H]-	460.15388	210.2
[M+NH4]+	479.19498	208.1
[M+K]+	500.12432	205.9
[M+H-H2O]+	444.15842	193.0
[M+HCOO]-	506.15936	214.6
[M+CH3COO]-	520.17501	212.0
[M+Na-2H]-	482.13583	201.5
[M]+	461.16061	204.0
[M]-	461.16171	204.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

462.16844

206.4

[M+Na]+

484.15038

213.6

[M-H]-

460.15388

210.2

[M+NH4]+

479.19498

208.1

[M+K]+

500.12432

205.9

[M+H-H2O]+

444.15842

193.0

[M+HCOO]-

506.15936

214.6

[M+CH3COO]-

520.17501

212.0

[M+Na-2H]-

482.13583

201.5

[M]+

461.16061

204.0

[M]-

461.16171

204.0

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

Schembl2629193

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe