PubChemLite - Schembl12752524 (C26H22BrN5O3)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C26H22BrN5O3/c1-35-20-15-31-23(19-14-28-9-10-29-19)24-21(20)18(13-30-24)25(33)26(34)32-11-7-17(8-12-32)22(27)16-5-3-2-4-6-16/h2-6,9-10,13-15,30H,7-8,11-12H2,1H3

InChIKey

KDXQGGBMDLNFOI-UHFFFAOYSA-N

Compound name

1-[4-[bromo(phenyl)methylidene]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]+	532.09788	214.7
[M+Na]+	554.07982	221.5
[M-H]-	530.08332	222.5
[M+NH4]+	549.12442	218.3
[M+K]+	570.05376	208.3
[M+H-H2O]+	514.08786	209.5
[M+HCOO]-	576.08880	223.0
[M+CH3COO]-	590.10445	221.5
[M+Na-2H]-	552.06527	214.1
[M]+	531.09005	229.8
[M]-	531.09115	229.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

532.09788

214.7

[M+Na]+

554.07982

221.5

[M-H]-

530.08332

222.5

[M+NH4]+

549.12442

218.3

[M+K]+

570.05376

208.3

[M+H-H2O]+

514.08786

209.5

[M+HCOO]-

576.08880

223.0

[M+CH3COO]-

590.10445

221.5

[M+Na-2H]-

552.06527

214.1

[M]+

531.09005

229.8

[M]-

531.09115

229.8

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

Schembl12752524

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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