PubChemLite - Schembl1763462 (C26H25N5O4)

Structural Information

Molecular Formula

SMILES

CN1C=CC=C1C2=NC=C(C3=C2NC=C3C(=O)C(=O)N4CCN(CC4)C(=O)C5=CC=CC=C5)OC

InChI

InChI=1S/C26H25N5O4/c1-29-10-6-9-19(29)22-23-21(20(35-2)16-28-22)18(15-27-23)24(32)26(34)31-13-11-30(12-14-31)25(33)17-7-4-3-5-8-17/h3-10,15-16,27H,11-14H2,1-2H3

InChIKey

CEZQXEHBZLIFQA-UHFFFAOYSA-N

Compound name

1-(4-benzoylpiperazin-1-yl)-2-[4-methoxy-7-(1-methylpyrrol-2-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]+	472.19792	211.2
[M+Na]+	494.17986	216.6
[M-H]-	470.18336	218.1
[M+NH4]+	489.22446	215.0
[M+K]+	510.15380	210.4
[M+H-H2O]+	454.18790	199.2
[M+HCOO]-	516.18884	222.2
[M+CH3COO]-	530.20449	217.3
[M+Na-2H]-	492.16531	205.7
[M]+	471.19009	210.8
[M]-	471.19119	210.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

472.19792

211.2

[M+Na]+

494.17986

216.6

[M-H]-

470.18336

218.1

[M+NH4]+

489.22446

215.0

[M+K]+

510.15380

210.4

[M+H-H2O]+

454.18790

199.2

[M+HCOO]-

516.18884

222.2

[M+CH3COO]-

530.20449

217.3

[M+Na-2H]-

492.16531

205.7

[M]+

471.19009

210.8

[M]-

471.19119

210.8

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

Schembl1763462

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe