PubChemLite - Schembl12752458 (C26H24N4O5)

Structural Information

Molecular Formula

SMILES

COC1=CN=C(C2=C1C(=CN2)C(=O)C(=O)N3CCC(=C(C4=CC=CC=C4)C5=NC=CO5)CC3)OC

InChI

InChI=1S/C26H24N4O5/c1-33-19-15-29-25(34-2)22-21(19)18(14-28-22)23(31)26(32)30-11-8-17(9-12-30)20(24-27-10-13-35-24)16-6-4-3-5-7-16/h3-7,10,13-15,28H,8-9,11-12H2,1-2H3

InChIKey

LBFPXUKGDDRXOF-UHFFFAOYSA-N

Compound name

1-(4,7-dimethoxy-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-[4-[1,3-oxazol-2-yl(phenyl)methylidene]piperidin-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]+	473.18196	209.4
[M+Na]+	495.16390	214.0
[M-H]-	471.16740	217.8
[M+NH4]+	490.20850	212.9
[M+K]+	511.13784	209.9
[M+H-H2O]+	455.17194	198.1
[M+HCOO]-	517.17288	221.1
[M+CH3COO]-	531.18853	216.0
[M+Na-2H]-	493.14935	204.9
[M]+	472.17413	210.0
[M]-	472.17523	210.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

473.18196

209.4

[M+Na]+

495.16390

214.0

[M-H]-

471.16740

217.8

[M+NH4]+

490.20850

212.9

[M+K]+

511.13784

209.9

[M+H-H2O]+

455.17194

198.1

[M+HCOO]-

517.17288

221.1

[M+CH3COO]-

531.18853

216.0

[M+Na-2H]-

493.14935

204.9

[M]+

472.17413

210.0

[M]-

472.17523

210.0

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

Schembl12752458

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe