PubChemLite - Schembl6444611 (C28H22FN7O3)

Structural Information

Molecular Formula

SMILES

C1CN(CCN1C(=O)C2=CC=CC=C2)C(=O)C(=O)C3=CNC4=C(C=CC(=C34)F)C5=NC(=NN5)C6=CC=NC=C6

InChI

InChI=1S/C28H22FN7O3/c29-21-7-6-19(26-32-25(33-34-26)17-8-10-30-11-9-17)23-22(21)20(16-31-23)24(37)28(39)36-14-12-35(13-15-36)27(38)18-4-2-1-3-5-18/h1-11,16,31H,12-15H2,(H,32,33,34)

InChIKey

NCGSTFSIHOHTOB-UHFFFAOYSA-N

Compound name

1-(4-benzoylpiperazin-1-yl)-2-[4-fluoro-7-(3-pyridin-4-yl-1H-1,2,4-triazol-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]+	524.18408	217.5
[M+Na]+	546.16602	222.7
[M-H]-	522.16952	222.7
[M+NH4]+	541.21062	215.2
[M+K]+	562.13996	213.2
[M+H-H2O]+	506.17406	203.0
[M+HCOO]-	568.17500	223.5
[M+CH3COO]-	582.19065	221.1
[M+Na-2H]-	544.15147	212.3
[M]+	523.17625	212.3
[M]-	523.17735	212.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

524.18408

217.5

[M+Na]+

546.16602

222.7

[M-H]-

522.16952

222.7

[M+NH4]+

541.21062

215.2

[M+K]+

562.13996

213.2

[M+H-H2O]+

506.17406

203.0

[M+HCOO]-

568.17500

223.5

[M+CH3COO]-

582.19065

221.1

[M+Na-2H]-

544.15147

212.3

[M]+

523.17625

212.3

[M]-

523.17735

212.3

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

Schembl6444611

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe