PubChemLite - 357262-60-3 (C21H20N4O3)

Structural Information

Molecular Formula

SMILES

C[C@@H]1CN(CCN1C(=O)C(=O)C2=CNC3=C2C=CC=N3)C(=O)C4=CC=CC=C4

InChI

InChI=1S/C21H20N4O3/c1-14-13-24(20(27)15-6-3-2-4-7-15)10-11-25(14)21(28)18(26)17-12-23-19-16(17)8-5-9-22-19/h2-9,12,14H,10-11,13H2,1H3,(H,22,23)/t14-/m1/s1

InChIKey

CCGWWGUXCYXFJW-CQSZACIVSA-N

Compound name

1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(1H-pyrrolo[2,3-b]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]+	377.16081	189.2
[M+Na]+	399.14275	194.9
[M-H]-	375.14625	193.1
[M+NH4]+	394.18735	196.6
[M+K]+	415.11669	188.8
[M+H-H2O]+	359.15079	177.9
[M+HCOO]-	421.15173	201.2
[M+CH3COO]-	435.16738	196.7
[M+Na-2H]-	397.12820	188.3
[M]+	376.15298	186.2
[M]-	376.15408	186.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

377.16081

189.2

[M+Na]+

399.14275

194.9

[M-H]-

375.14625

193.1

[M+NH4]+

394.18735

196.6

[M+K]+

415.11669

188.8

[M+H-H2O]+

359.15079

177.9

[M+HCOO]-

421.15173

201.2

[M+CH3COO]-

435.16738

196.7

[M+Na-2H]-

397.12820

188.3

[M]+

376.15298

186.2

[M]-

376.15408

186.2

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

357262-60-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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