PubChemLite - Chembl2315364 (C23H19FN8O4)

Structural Information

Molecular Formula

SMILES

C1CN(CCN1C(=O)C2=CC=CC=C2)C(=O)C(=O)C3=CNC4=C(C=CC(=C34)F)C(=O)NC5=NNN=N5

InChI

InChI=1S/C23H19FN8O4/c24-16-7-6-14(20(34)26-23-27-29-30-28-23)18-17(16)15(12-25-18)19(33)22(36)32-10-8-31(9-11-32)21(35)13-4-2-1-3-5-13/h1-7,12,25H,8-11H2,(H2,26,27,28,29,30,34)

InChIKey

FSAWYWQKDWSJNI-UHFFFAOYSA-N

Compound name

3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-N-(2H-tetrazol-5-yl)-1H-indole-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]+	491.15862	205.4
[M+Na]+	513.14056	209.9
[M-H]-	489.14406	208.3
[M+NH4]+	508.18516	204.6
[M+K]+	529.11450	203.1
[M+H-H2O]+	473.14860	192.7
[M+HCOO]-	535.14954	213.0
[M+CH3COO]-	549.16519	209.7
[M+Na-2H]-	511.12601	202.3
[M]+	490.15079	200.7
[M]-	490.15189	200.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

491.15862

205.4

[M+Na]+

513.14056

209.9

[M-H]-

489.14406

208.3

[M+NH4]+

508.18516

204.6

[M+K]+

529.11450

203.1

[M+H-H2O]+

473.14860

192.7

[M+HCOO]-

535.14954

213.0

[M+CH3COO]-

549.16519

209.7

[M+Na-2H]-

511.12601

202.3

[M]+

490.15079

200.7

[M]-

490.15189

200.7

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

Chembl2315364

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe