PubChemLite - Schembl6442058 (C29H24FN7O3)

Structural Information

Molecular Formula

SMILES

C1CN(CCN1C(=O)C2=CC=CC=C2)C(=O)C(=O)C3=CNC4=C(C=CC(=C34)F)C5=NN(N=N5)CC6=CC=CC=C6

InChI

InChI=1S/C29H24FN7O3/c30-23-12-11-21(27-32-34-37(33-27)18-19-7-3-1-4-8-19)25-24(23)22(17-31-25)26(38)29(40)36-15-13-35(14-16-36)28(39)20-9-5-2-6-10-20/h1-12,17,31H,13-16,18H2

InChIKey

KXDFOURNYOMEHD-UHFFFAOYSA-N

Compound name

1-(4-benzoylpiperazin-1-yl)-2-[7-(2-benzyltetrazol-5-yl)-4-fluoro-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]+	538.19972	222.2
[M+Na]+	560.18166	227.2
[M-H]-	536.18516	228.3
[M+NH4]+	555.22626	219.8
[M+K]+	576.15560	218.2
[M+H-H2O]+	520.18970	207.0
[M+HCOO]-	582.19064	229.1
[M+CH3COO]-	596.20629	225.9
[M+Na-2H]-	558.16711	216.7
[M]+	537.19189	218.7
[M]-	537.19299	218.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

538.19972

222.2

[M+Na]+

560.18166

227.2

[M-H]-

536.18516

228.3

[M+NH4]+

555.22626

219.8

[M+K]+

576.15560

218.2

[M+H-H2O]+

520.18970

207.0

[M+HCOO]-

582.19064

229.1

[M+CH3COO]-

596.20629

225.9

[M+Na-2H]-

558.16711

216.7

[M]+

537.19189

218.7

[M]-

537.19299

218.7

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

Schembl6442058

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe