PubChemLite - Schembl12215172 (C23H17FN6O4)

Structural Information

Molecular Formula

SMILES

C1CN(CCN1C2=NC=CC3=C2OC=C3)C(=O)C(=O)C4=CNC5=C(C=CC(=C45)F)C6=NOC=N6

InChI

InChI=1S/C23H17FN6O4/c24-16-2-1-14(21-27-12-34-28-21)18-17(16)15(11-26-18)19(31)23(32)30-8-6-29(7-9-30)22-20-13(3-5-25-22)4-10-33-20/h1-5,10-12,26H,6-9H2

InChIKey

SJOIEVVQVXLAFD-UHFFFAOYSA-N

Compound name

1-[4-fluoro-7-(1,2,4-oxadiazol-3-yl)-1H-indol-3-yl]-2-(4-furo[2,3-c]pyridin-7-ylpiperazin-1-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]+	461.13680	199.8
[M+Na]+	483.11874	209.1
[M-H]-	459.12224	208.1
[M+NH4]+	478.16334	203.3
[M+K]+	499.09268	204.6
[M+H-H2O]+	443.12678	189.0
[M+HCOO]-	505.12772	210.5
[M+CH3COO]-	519.14337	207.7
[M+Na-2H]-	481.10419	195.5
[M]+	460.12897	202.0
[M]-	460.13007	202.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

461.13680

199.8

[M+Na]+

483.11874

209.1

[M-H]-

459.12224

208.1

[M+NH4]+

478.16334

203.3

[M+K]+

499.09268

204.6

[M+H-H2O]+

443.12678

189.0

[M+HCOO]-

505.12772

210.5

[M+CH3COO]-

519.14337

207.7

[M+Na-2H]-

481.10419

195.5

[M]+

460.12897

202.0

[M]-

460.13007

202.0

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

Schembl12215172

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe