PubChemLite - Schembl1763362 (C24H22N6O4)

Structural Information

Molecular Formula

SMILES

COC1=CN=C(C2=C1C(=CN2)C(=O)C(=O)N3CCN(CC3)C(=O)C4=CC=CC=C4)N5C=CN=C5

InChI

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

InChIKey

PVIHHKOZVKUQIA-UHFFFAOYSA-N

Compound name

1-(4-benzoylpiperazin-1-yl)-2-(7-imidazol-1-yl-4-methoxy-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	205.0
[M+Na]+	481.15948	210.4
[M-H]-	457.16298	210.7
[M+NH4]+	476.20408	207.7
[M+K]+	497.13342	204.4
[M+H-H2O]+	441.16752	192.5
[M+HCOO]-	503.16846	215.4
[M+CH3COO]-	517.18411	211.0
[M+Na-2H]-	479.14493	201.3
[M]+	458.16971	204.0
[M]-	458.17081	204.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

459.17754

205.0

[M+Na]+

481.15948

210.4

[M-H]-

457.16298

210.7

[M+NH4]+

476.20408

207.7

[M+K]+

497.13342

204.4

[M+H-H2O]+

441.16752

192.5

[M+HCOO]-

503.16846

215.4

[M+CH3COO]-

517.18411

211.0

[M+Na-2H]-

479.14493

201.3

[M]+

458.16971

204.0

[M]-

458.17081

204.0

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

Schembl1763362

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe