PubChemLite - Schembl12752568 (C32H26FN5O3)

Structural Information

Molecular Formula

SMILES

COC1=CN=C(C2=C1C(=CN2)C(=O)C(=O)N3CCC(=C(C4=CC=CC=C4)C5=CC(=CC=C5)F)CC3)C6=NC=CN=C6

InChI

InChI=1S/C32H26FN5O3/c1-41-26-19-37-29(25-18-34-12-13-35-25)30-28(26)24(17-36-30)31(39)32(40)38-14-10-21(11-15-38)27(20-6-3-2-4-7-20)22-8-5-9-23(33)16-22/h2-9,12-13,16-19,36H,10-11,14-15H2,1H3

InChIKey

MODOUJHPCRZKMM-UHFFFAOYSA-N

Compound name

1-[4-[(3-fluorophenyl)-phenylmethylidene]piperidin-1-yl]-2-(4-methoxy-7-pyrazin-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]+	548.20925	230.3
[M+Na]+	570.19119	234.3
[M-H]-	546.19469	237.1
[M+NH4]+	565.23579	227.9
[M+K]+	586.16513	224.6
[M+H-H2O]+	530.19923	214.0
[M+HCOO]-	592.20017	237.6
[M+CH3COO]-	606.21582	233.5
[M+Na-2H]-	568.17664	226.4
[M]+	547.20142	225.4
[M]-	547.20252	225.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

548.20925

230.3

[M+Na]+

570.19119

234.3

[M-H]-

546.19469

237.1

[M+NH4]+

565.23579

227.9

[M+K]+

586.16513

224.6

[M+H-H2O]+

530.19923

214.0

[M+HCOO]-

592.20017

237.6

[M+CH3COO]-

606.21582

233.5

[M+Na-2H]-

568.17664

226.4

[M]+

547.20142

225.4

[M]-

547.20252

225.4

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

Schembl12752568

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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