PubChemLite - Schembl1763634 (C24H22N6O4)

Structural Information

Molecular Formula

SMILES

COC1=CN=C(C2=C1C(=CN2)C(=O)C(=O)N3CCN(CC3)C(=O)C4=CC=CC=C4)C5=CC=NN5

InChI

InChI=1S/C24H22N6O4/c1-34-18-14-26-20(17-7-8-27-28-17)21-19(18)16(13-25-21)22(31)24(33)30-11-9-29(10-12-30)23(32)15-5-3-2-4-6-15/h2-8,13-14,25H,9-12H2,1H3,(H,27,28)

InChIKey

ONTWBTUBVAJZCV-UHFFFAOYSA-N

Compound name

1-(4-benzoylpiperazin-1-yl)-2-[4-methoxy-7-(1H-pyrazol-5-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]+	459.17754	204.6
[M+Na]+	481.15948	209.6
[M-H]-	457.16298	209.2
[M+NH4]+	476.20408	206.7
[M+K]+	497.13342	202.9
[M+H-H2O]+	441.16752	192.5
[M+HCOO]-	503.16846	213.7
[M+CH3COO]-	517.18411	210.0
[M+Na-2H]-	479.14493	200.7
[M]+	458.16971	202.1
[M]-	458.17081	202.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

459.17754

204.6

[M+Na]+

481.15948

209.6

[M-H]-

457.16298

209.2

[M+NH4]+

476.20408

206.7

[M+K]+

497.13342

202.9

[M+H-H2O]+

441.16752

192.5

[M+HCOO]-

503.16846

213.7

[M+CH3COO]-

517.18411

210.0

[M+Na-2H]-

479.14493

200.7

[M]+

458.16971

202.1

[M]-

458.17081

202.1

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

Schembl1763634

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe