PubChemLite - Schembl1763420 (C26H25N5O5S)

Structural Information

Molecular Formula

SMILES

CCOC1=NC=C(S1)C2=NC=C(C3=C2NC=C3C(=O)C(=O)N4CCN(CC4)C(=O)C5=CC=CC=C5)OC

InChI

InChI=1S/C26H25N5O5S/c1-3-36-26-29-15-19(37-26)21-22-20(18(35-2)14-28-21)17(13-27-22)23(32)25(34)31-11-9-30(10-12-31)24(33)16-7-5-4-6-8-16/h4-8,13-15,27H,3,9-12H2,1-2H3

InChIKey

ZYDMMIYVDVOTSE-UHFFFAOYSA-N

Compound name

1-(4-benzoylpiperazin-1-yl)-2-[7-(2-ethoxy-1,3-thiazol-5-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]+	520.16493	219.3
[M+Na]+	542.14687	225.1
[M-H]-	518.15037	226.5
[M+NH4]+	537.19147	222.2
[M+K]+	558.12081	219.8
[M+H-H2O]+	502.15491	209.4
[M+HCOO]-	564.15585	226.6
[M+CH3COO]-	578.17150	225.1
[M+Na-2H]-	540.13232	213.1
[M]+	519.15710	223.1
[M]-	519.15820	223.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

520.16493

219.3

[M+Na]+

542.14687

225.1

[M-H]-

518.15037

226.5

[M+NH4]+

537.19147

222.2

[M+K]+

558.12081

219.8

[M+H-H2O]+

502.15491

209.4

[M+HCOO]-

564.15585

226.6

[M+CH3COO]-

578.17150

225.1

[M+Na-2H]-

540.13232

213.1

[M]+

519.15710

223.1

[M]-

519.15820

223.1

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

Schembl1763420

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe