PubChemLite - Schembl2629185 (C23H20FN7O3)

Structural Information

Molecular Formula

SMILES

CC1=NN(C=N1)C2=NC=C(C3=C2NC=C3C(=O)C(=O)N4CCN(CC4)C(=O)C5=CC=CC=C5)F

InChI

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

InChIKey

BYCDUDVXHQBFLJ-UHFFFAOYSA-N

Compound name

1-(4-benzoylpiperazin-1-yl)-2-[4-fluoro-7-(3-methyl-1,2,4-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.

Schembl2629185

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe