PubChemLite - Schembl1763321 (C27H25N5O5)

Structural Information

Molecular Formula

SMILES

COC1=NC=C(C=C1)C2=NC=C(C3=C2NC=C3C(=O)C(=O)N4CCN(CC4)C(=O)C5=CC=CC=C5)OC

InChI

InChI=1S/C27H25N5O5/c1-36-20-16-30-23(18-8-9-21(37-2)28-14-18)24-22(20)19(15-29-24)25(33)27(35)32-12-10-31(11-13-32)26(34)17-6-4-3-5-7-17/h3-9,14-16,29H,10-13H2,1-2H3

InChIKey

QAELEPITYBQINV-UHFFFAOYSA-N

Compound name

1-(4-benzoylpiperazin-1-yl)-2-[4-methoxy-7-(6-methoxypyridin-3-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]+	500.19286	217.6
[M+Na]+	522.17480	222.2
[M-H]-	498.17830	223.4
[M+NH4]+	517.21940	217.8
[M+K]+	538.14874	216.1
[M+H-H2O]+	482.18284	203.8
[M+HCOO]-	544.18378	227.1
[M+CH3COO]-	558.19943	222.5
[M+Na-2H]-	520.16025	215.0
[M]+	499.18503	217.5
[M]-	499.18613	217.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

500.19286

217.6

[M+Na]+

522.17480

222.2

[M-H]-

498.17830

223.4

[M+NH4]+

517.21940

217.8

[M+K]+

538.14874

216.1

[M+H-H2O]+

482.18284

203.8

[M+HCOO]-

544.18378

227.1

[M+CH3COO]-

558.19943

222.5

[M+Na-2H]-

520.16025

215.0

[M]+

499.18503

217.5

[M]-

499.18613

217.5

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

Schembl1763321

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe