PubChemLite - Schembl6432417 (C21H21N5O3)

Structural Information

Molecular Formula

SMILES

C[C@@H]1CN(CCN1C(=O)C(=O)C2=CNC3=NC=CC(=C23)N)C(=O)C4=CC=CC=C4

InChI

InChI=1S/C21H21N5O3/c1-13-12-25(20(28)14-5-3-2-4-6-14)9-10-26(13)21(29)18(27)15-11-24-19-17(15)16(22)7-8-23-19/h2-8,11,13H,9-10,12H2,1H3,(H3,22,23,24)/t13-/m1/s1

InChIKey

JEWMJWOVRVHYLL-CYBMUJFWSA-N

Compound name

1-(4-amino-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-[(2R)-4-benzoyl-2-methylpiperazin-1-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]+	392.17171	193.0
[M+Na]+	414.15365	198.7
[M-H]-	390.15715	197.0
[M+NH4]+	409.19825	199.6
[M+K]+	430.12759	192.5
[M+H-H2O]+	374.16169	182.0
[M+HCOO]-	436.16263	205.5
[M+CH3COO]-	450.17828	200.1
[M+Na-2H]-	412.13910	191.5
[M]+	391.16388	189.0
[M]-	391.16498	189.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

392.17171

193.0

[M+Na]+

414.15365

198.7

[M-H]-

390.15715

197.0

[M+NH4]+

409.19825

199.6

[M+K]+

430.12759

192.5

[M+H-H2O]+

374.16169

182.0

[M+HCOO]-

436.16263

205.5

[M+CH3COO]-

450.17828

200.1

[M+Na-2H]-

412.13910

191.5

[M]+

391.16388

189.0

[M]-

391.16498

189.0

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

Schembl6432417

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe