PubChemLite - 4-[3-[2-[(2r)-4-(5-bromofuran-2-carbonyl)-2-methyl-piperazin-1-yl]-2-oxo-acetyl]-1h-pyrrolo[2,3-c]pyridin-7-yl]benzoic acid (C26H21BrN4O6)

Structural Information

Molecular Formula

SMILES

C[C@@H]1CN(CCN1C(=O)C(=O)C2=CNC3=C2C=CN=C3C4=CC=C(C=C4)C(=O)O)C(=O)C5=CC=C(O5)Br

InChI

InChI=1S/C26H21BrN4O6/c1-14-13-30(24(33)19-6-7-20(27)37-19)10-11-31(14)25(34)23(32)18-12-29-22-17(18)8-9-28-21(22)15-2-4-16(5-3-15)26(35)36/h2-9,12,14,29H,10-11,13H2,1H3,(H,35,36)/t14-/m1/s1

InChIKey

GCPYELVNGHJTSX-CQSZACIVSA-N

Compound name

4-[3-[2-[(2R)-4-(5-bromofuran-2-carbonyl)-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-pyrrolo[2,3-c]pyridin-7-yl]benzoic acid

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]+	565.07173	219.5
[M+Na]+	587.05367	226.6
[M-H]-	563.05717	229.6
[M+NH4]+	582.09827	223.4
[M+K]+	603.02761	217.1
[M+H-H2O]+	547.06171	217.0
[M+HCOO]-	609.06265	227.5
[M+CH3COO]-	623.07830	227.1
[M+Na-2H]-	585.03912	214.2
[M]+	564.06390	237.8
[M]-	564.06500	237.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

565.07173

219.5

[M+Na]+

587.05367

226.6

[M-H]-

563.05717

229.6

[M+NH4]+

582.09827

223.4

[M+K]+

603.02761

217.1

[M+H-H2O]+

547.06171

217.0

[M+HCOO]-

609.06265

227.5

[M+CH3COO]-

623.07830

227.1

[M+Na-2H]-

585.03912

214.2

[M]+

564.06390

237.8

[M]-

564.06500

237.8

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

4-[3-[2-[(2r)-4-(5-bromofuran-2-carbonyl)-2-methyl-piperazin-1-yl]-2-oxo-acetyl]-1h-pyrrolo[2,3-c]pyridin-7-yl]benzoic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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