PubChemLite - Chembl4104608 (C23H21N7O4)

Structural Information

Molecular Formula

SMILES

COC1=CN=C(C2=C1C(=CN2)C(=O)C(=O)N3CCN(CC3)C(=O)C4=CC=CC=C4)N5C=NC=N5

InChI

InChI=1S/C23H21N7O4/c1-34-17-12-26-21(30-14-24-13-27-30)19-18(17)16(11-25-19)20(31)23(33)29-9-7-28(8-10-29)22(32)15-5-3-2-4-6-15/h2-6,11-14,25H,7-10H2,1H3

InChIKey

CKPDNSGECMPHSQ-UHFFFAOYSA-N

Compound name

1-(4-benzoylpiperazin-1-yl)-2-[4-methoxy-7-(1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-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]+	460.17278	204.2
[M+Na]+	482.15472	209.9
[M-H]-	458.15822	208.9
[M+NH4]+	477.19932	205.5
[M+K]+	498.12866	203.7
[M+H-H2O]+	442.16276	191.3
[M+HCOO]-	504.16370	213.5
[M+CH3COO]-	518.17935	209.8
[M+Na-2H]-	480.14017	200.9
[M]+	459.16495	203.3
[M]-	459.16605	203.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

460.17278

204.2

[M+Na]+

482.15472

209.9

[M-H]-

458.15822

208.9

[M+NH4]+

477.19932

205.5

[M+K]+

498.12866

203.7

[M+H-H2O]+

442.16276

191.3

[M+HCOO]-

504.16370

213.5

[M+CH3COO]-

518.17935

209.8

[M+Na-2H]-

480.14017

200.9

[M]+

459.16495

203.3

[M]-

459.16605

203.3

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

Chembl4104608

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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