PubChemLite - Schembl2629191 (C22H19FN8O3)

Structural Information

Molecular Formula

SMILES

C1CN(CCN1C(=O)C2=CC=CC=C2)C(=O)C(=O)C3=CNC4=C3C(=CN=C4N5C=NC(=N5)N)F

InChI

InChI=1S/C22H19FN8O3/c23-15-11-26-19(31-12-27-22(24)28-31)17-16(15)14(10-25-17)18(32)21(34)30-8-6-29(7-9-30)20(33)13-4-2-1-3-5-13/h1-5,10-12,25H,6-9H2,(H2,24,28)

InChIKey

WPVQHHJIJKYOTF-UHFFFAOYSA-N

Compound name

1-[7-(3-amino-1,2,4-triazol-1-yl)-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-(4-benzoylpiperazin-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]+	463.16368	203.8
[M+Na]+	485.14562	210.5
[M-H]-	461.14912	207.6
[M+NH4]+	480.19022	205.0
[M+K]+	501.11956	203.1
[M+H-H2O]+	445.15366	190.7
[M+HCOO]-	507.15460	213.0
[M+CH3COO]-	521.17025	209.3
[M+Na-2H]-	483.13107	200.0
[M]+	462.15585	199.9
[M]-	462.15695	199.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

463.16368

203.8

[M+Na]+

485.14562

210.5

[M-H]-

461.14912

207.6

[M+NH4]+

480.19022

205.0

[M+K]+

501.11956

203.1

[M+H-H2O]+

445.15366

190.7

[M+HCOO]-

507.15460

213.0

[M+CH3COO]-

521.17025

209.3

[M+Na-2H]-

483.13107

200.0

[M]+

462.15585

199.9

[M]-

462.15695

199.9

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

Schembl2629191

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe