PubChemLite - Schembl6442848 (C23H20FN7O3)

Structural Information

Molecular Formula

SMILES

C[C@@H]1CN(CCN1C(=O)C(=O)C2=CNC3=C(C=CC(=C23)F)C4=NNN=N4)C(=O)C5=CC=CC=C5

InChI

InChI=1S/C23H20FN7O3/c1-13-12-30(22(33)14-5-3-2-4-6-14)9-10-31(13)23(34)20(32)16-11-25-19-15(21-26-28-29-27-21)7-8-17(24)18(16)19/h2-8,11,13,25H,9-10,12H2,1H3,(H,26,27,28,29)/t13-/m1/s1

InChIKey

RUEYNMXBYOCGRS-CYBMUJFWSA-N

Compound name

1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[4-fluoro-7-(2H-tetrazol-5-yl)-1H-indol-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	206.1
[M+Na]+	484.15038	212.9
[M-H]-	460.15388	208.8
[M+NH4]+	479.19498	207.2
[M+K]+	500.12432	204.6
[M+H-H2O]+	444.15842	193.1
[M+HCOO]-	506.15936	213.0
[M+CH3COO]-	520.17501	211.1
[M+Na-2H]-	482.13583	201.0
[M]+	461.16061	202.1
[M]-	461.16171	202.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

462.16844

206.1

[M+Na]+

484.15038

212.9

[M-H]-

460.15388

208.8

[M+NH4]+

479.19498

207.2

[M+K]+

500.12432

204.6

[M+H-H2O]+

444.15842

193.1

[M+HCOO]-

506.15936

213.0

[M+CH3COO]-

520.17501

211.1

[M+Na-2H]-

482.13583

201.0

[M]+

461.16061

202.1

[M]-

461.16171

202.1

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

Schembl6442848

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe