PubChemLite - Schembl2629171 (C23H20FN7O4)

Structural Information

Molecular Formula

SMILES

CNC1=NC(=NO1)C2=NC=C(C3=C2NC=C3C(=O)C(=O)N4CCN(CC4)C(=O)C5=CC=CC=C5)F

InChI

InChI=1S/C23H20FN7O4/c1-25-23-28-20(29-35-23)18-17-16(15(24)12-27-18)14(11-26-17)19(32)22(34)31-9-7-30(8-10-31)21(33)13-5-3-2-4-6-13/h2-6,11-12,26H,7-10H2,1H3,(H,25,28,29)

InChIKey

FQVGTUSIQHVNCV-UHFFFAOYSA-N

Compound name

1-(4-benzoylpiperazin-1-yl)-2-[4-fluoro-7-[5-(methylamino)-1,2,4-oxadiazol-3-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]+	478.16335	207.6
[M+Na]+	500.14529	213.9
[M-H]-	476.14879	213.3
[M+NH4]+	495.18989	208.3
[M+K]+	516.11923	208.3
[M+H-H2O]+	460.15333	194.9
[M+HCOO]-	522.15427	217.5
[M+CH3COO]-	536.16992	213.5
[M+Na-2H]-	498.13074	204.2
[M]+	477.15552	206.2
[M]-	477.15662	206.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

478.16335

207.6

[M+Na]+

500.14529

213.9

[M-H]-

476.14879

213.3

[M+NH4]+

495.18989

208.3

[M+K]+

516.11923

208.3

[M+H-H2O]+

460.15333

194.9

[M+HCOO]-

522.15427

217.5

[M+CH3COO]-

536.16992

213.5

[M+Na-2H]-

498.13074

204.2

[M]+

477.15552

206.2

[M]-

477.15662

206.2

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

Schembl2629171

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe