PubChemLite - Schembl1763619 (C24H24N8O4)

Structural Information

Molecular Formula

SMILES

C[C@@H]1CN(CCN1C(=O)C2=CC=CC=C2)C(=O)C(=O)C3=CNC4=C3C(=CN=C4N5C=NC(=N5)N)OC

InChI

InChI=1S/C24H24N8O4/c1-14-12-30(8-9-31(14)22(34)15-6-4-3-5-7-15)23(35)20(33)16-10-26-19-18(16)17(36-2)11-27-21(19)32-13-28-24(25)29-32/h3-7,10-11,13-14,26H,8-9,12H2,1-2H3,(H2,25,29)/t14-/m1/s1

InChIKey

DFKJUTRDCFJSAK-CQSZACIVSA-N

Compound name

1-[7-(3-amino-1,2,4-triazol-1-yl)-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[(3R)-4-benzoyl-3-methylpiperazin-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]+	489.19933	212.8
[M+Na]+	511.18127	218.9
[M-H]-	487.18477	218.0
[M+NH4]+	506.22587	213.1
[M+K]+	527.15521	212.5
[M+H-H2O]+	471.18931	200.6
[M+HCOO]-	533.19025	222.3
[M+CH3COO]-	547.20590	218.0
[M+Na-2H]-	509.16672	208.1
[M]+	488.19150	211.9
[M]-	488.19260	211.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

489.19933

212.8

[M+Na]+

511.18127

218.9

[M-H]-

487.18477

218.0

[M+NH4]+

506.22587

213.1

[M+K]+

527.15521

212.5

[M+H-H2O]+

471.18931

200.6

[M+HCOO]-

533.19025

222.3

[M+CH3COO]-

547.20590

218.0

[M+Na-2H]-

509.16672

208.1

[M]+

488.19150

211.9

[M]-

488.19260

211.9

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

Schembl1763619

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe