PubChemLite - Schembl6442450 (C27H21FN8O3)

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)C6=NC=CN=C6

InChI

InChI=1S/C27H21FN8O3/c28-19-7-6-17(24-32-25(34-33-24)20-15-29-8-9-30-20)22-21(19)18(14-31-22)23(37)27(39)36-12-10-35(11-13-36)26(38)16-4-2-1-3-5-16/h1-9,14-15,31H,10-13H2,(H,32,33,34)

InChIKey

FARKLOYEWKXWKV-UHFFFAOYSA-N

Compound name

1-(4-benzoylpiperazin-1-yl)-2-[4-fluoro-7-(5-pyrazin-2-yl-1H-1,2,4-triazol-3-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]+	525.17934	216.3
[M+Na]+	547.16128	221.9
[M-H]-	523.16478	220.7
[M+NH4]+	542.20588	212.8
[M+K]+	563.13522	212.3
[M+H-H2O]+	507.16932	201.7
[M+HCOO]-	569.17026	221.3
[M+CH3COO]-	583.18591	219.7
[M+Na-2H]-	545.14673	211.8
[M]+	524.17151	211.4
[M]-	524.17261	211.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

525.17934

216.3

[M+Na]+

547.16128

221.9

[M-H]-

523.16478

220.7

[M+NH4]+

542.20588

212.8

[M+K]+

563.13522

212.3

[M+H-H2O]+

507.16932

201.7

[M+HCOO]-

569.17026

221.3

[M+CH3COO]-

583.18591

219.7

[M+Na-2H]-

545.14673

211.8

[M]+

524.17151

211.4

[M]-

524.17261

211.4

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

Schembl6442450

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe