PubChemLite - Schembl6431973 (C21H20N4O4)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C21H20N4O4/c1-13-12-24(20(28)14-5-3-2-4-6-14)9-10-25(13)21(29)18(27)16-11-22-19-15(16)7-8-17(26)23-19/h2-8,11,13H,9-10,12H2,1H3,(H2,22,23,26)/t13-/m1/s1

InChIKey

VBDSDOUJLMRWFC-CYBMUJFWSA-N

Compound name

1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(6-oxo-1,7-dihydropyrrolo[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]+	393.15575	191.8
[M+Na]+	415.13769	197.9
[M-H]-	391.14119	194.9
[M+NH4]+	410.18229	198.0
[M+K]+	431.11163	191.3
[M+H-H2O]+	375.14573	181.1
[M+HCOO]-	437.14667	202.6
[M+CH3COO]-	451.16232	198.8
[M+Na-2H]-	413.12314	190.0
[M]+	392.14792	188.2
[M]-	392.14902	188.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

393.15575

191.8

[M+Na]+

415.13769

197.9

[M-H]-

391.14119

194.9

[M+NH4]+

410.18229

198.0

[M+K]+

431.11163

191.3

[M+H-H2O]+

375.14573

181.1

[M+HCOO]-

437.14667

202.6

[M+CH3COO]-

451.16232

198.8

[M+Na-2H]-

413.12314

190.0

[M]+

392.14792

188.2

[M]-

392.14902

188.2

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

Schembl6431973

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe