PubChemLite - Schembl1763328 (C28H23N5O5)

Structural Information

Molecular Formula

SMILES

COC1=CN=C(C2=C1C(=CN2)C(=O)C(=O)N3CCN(CC3)C(=O)C4=CC=CC=N4)C5=CC6=CC=CC=C6O5

InChI

InChI=1S/C28H23N5O5/c1-37-22-16-31-24(21-14-17-6-2-3-8-20(17)38-21)25-23(22)18(15-30-25)26(34)28(36)33-12-10-32(11-13-33)27(35)19-7-4-5-9-29-19/h2-9,14-16,30H,10-13H2,1H3

InChIKey

DVEVGCZRYZCJIK-UHFFFAOYSA-N

Compound name

1-[7-(1-benzofuran-2-yl)-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(pyridine-2-carbonyl)piperazin-1-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]+	510.17720	216.4
[M+Na]+	532.15914	222.6
[M-H]-	508.16264	225.0
[M+NH4]+	527.20374	217.8
[M+K]+	548.13308	217.5
[M+H-H2O]+	492.16718	204.2
[M+HCOO]-	554.16812	226.6
[M+CH3COO]-	568.18377	222.4
[M+Na-2H]-	530.14459	213.4
[M]+	509.16937	218.3
[M]-	509.17047	218.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

510.17720

216.4

[M+Na]+

532.15914

222.6

[M-H]-

508.16264

225.0

[M+NH4]+

527.20374

217.8

[M+K]+

548.13308

217.5

[M+H-H2O]+

492.16718

204.2

[M+HCOO]-

554.16812

226.6

[M+CH3COO]-

568.18377

222.4

[M+Na-2H]-

530.14459

213.4

[M]+

509.16937

218.3

[M]-

509.17047

218.3

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

Schembl1763328

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe