PubChemLite - Schembl2629108 (C23H22N8O4)

Structural Information

Molecular Formula

SMILES

CN1N=C(N=N1)C2=NC=C(C3=C2NC=C3C(=O)C(=O)N4CCN(CC4)C(=O)C5=CC=CC=C5)OC

InChI

InChI=1S/C23H22N8O4/c1-29-27-21(26-28-29)19-18-17(16(35-2)13-25-19)15(12-24-18)20(32)23(34)31-10-8-30(9-11-31)22(33)14-6-4-3-5-7-14/h3-7,12-13,24H,8-11H2,1-2H3

InChIKey

AAWWCCMTNVVRMC-UHFFFAOYSA-N

Compound name

1-(4-benzoylpiperazin-1-yl)-2-[4-methoxy-7-(2-methyltetrazol-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]+	475.18368	209.0
[M+Na]+	497.16562	215.6
[M-H]-	473.16912	213.0
[M+NH4]+	492.21022	208.7
[M+K]+	513.13956	208.9
[M+H-H2O]+	457.17366	196.1
[M+HCOO]-	519.17460	216.9
[M+CH3COO]-	533.19025	214.1
[M+Na-2H]-	495.15107	204.9
[M]+	474.17585	209.0
[M]-	474.17695	209.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

475.18368

209.0

[M+Na]+

497.16562

215.6

[M-H]-

473.16912

213.0

[M+NH4]+

492.21022

208.7

[M+K]+

513.13956

208.9

[M+H-H2O]+

457.17366

196.1

[M+HCOO]-

519.17460

216.9

[M+CH3COO]-

533.19025

214.1

[M+Na-2H]-

495.15107

204.9

[M]+

474.17585

209.0

[M]-

474.17695

209.0

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

Schembl2629108

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe