PubChemLite - Schembl2629063 (C24H21BrN6O3)

Structural Information

Molecular Formula

SMILES

C[C@@H]1CN(CCN1C(=O)C(=O)C2=CNC3=C2C(=CN=C3N4C=CC=N4)Br)C(=O)C5=CC=CC=C5

InChI

InChI=1S/C24H21BrN6O3/c1-15-14-29(23(33)16-6-3-2-4-7-16)10-11-30(15)24(34)21(32)17-12-26-20-19(17)18(25)13-27-22(20)31-9-5-8-28-31/h2-9,12-13,15,26H,10-11,14H2,1H3/t15-/m1/s1

InChIKey

IVHRUBCXOPENRX-OAHLLOKOSA-N

Compound name

1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(4-bromo-7-pyrazol-1-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]+	521.09318	209.8
[M+Na]+	543.07512	218.5
[M-H]-	519.07862	218.2
[M+NH4]+	538.11972	215.1
[M+K]+	559.04906	206.1
[M+H-H2O]+	503.08316	205.9
[M+HCOO]-	565.08410	218.8
[M+CH3COO]-	579.09975	217.7
[M+Na-2H]-	541.06057	206.7
[M]+	520.08535	226.4
[M]-	520.08645	226.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

521.09318

209.8

[M+Na]+

543.07512

218.5

[M-H]-

519.07862

218.2

[M+NH4]+

538.11972

215.1

[M+K]+

559.04906

206.1

[M+H-H2O]+

503.08316

205.9

[M+HCOO]-

565.08410

218.8

[M+CH3COO]-

579.09975

217.7

[M+Na-2H]-

541.06057

206.7

[M]+

520.08535

226.4

[M]-

520.08645

226.4

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

Schembl2629063

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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