PubChemLite - Schembl6445408 (C24H20FN7O4)

Structural Information

Molecular Formula

SMILES

C1CN(CCN1C(=O)C2=CC=CC=C2)C(=O)C(=O)C3=CNC4=C(C=CC(=C34)F)C5=NNC(=N5)C(=O)N

InChI

InChI=1S/C24H20FN7O4/c25-16-7-6-14(21-28-22(20(26)34)30-29-21)18-17(16)15(12-27-18)19(33)24(36)32-10-8-31(9-11-32)23(35)13-4-2-1-3-5-13/h1-7,12,27H,8-11H2,(H2,26,34)(H,28,29,30)

InChIKey

MVNZGMHBSKVZBM-UHFFFAOYSA-N

Compound name

3-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]-1H-1,2,4-triazole-5-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]+	490.16335	208.3
[M+Na]+	512.14529	213.2
[M-H]-	488.14879	211.9
[M+NH4]+	507.18989	208.8
[M+K]+	528.11923	206.2
[M+H-H2O]+	472.15333	196.2
[M+HCOO]-	534.15427	216.1
[M+CH3COO]-	548.16992	212.9
[M+Na-2H]-	510.13074	202.8
[M]+	489.15552	203.0
[M]-	489.15662	203.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

490.16335

208.3

[M+Na]+

512.14529

213.2

[M-H]-

488.14879

211.9

[M+NH4]+

507.18989

208.8

[M+K]+

528.11923

206.2

[M+H-H2O]+

472.15333

196.2

[M+HCOO]-

534.15427

216.1

[M+CH3COO]-

548.16992

212.9

[M+Na-2H]-

510.13074

202.8

[M]+

489.15552

203.0

[M]-

489.15662

203.0

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

Schembl6445408

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe