PubChemLite - Schembl1763127 (C23H20N6O3S)

Structural Information

Molecular Formula

SMILES

C[C@@H]1CN(CCN1C(=O)C(=O)C2=CNC3=C2C=CN=C3C4=CN=CS4)C(=O)C5=CC=CC=N5

InChI

InChI=1S/C23H20N6O3S/c1-14-12-28(22(31)17-4-2-3-6-25-17)8-9-29(14)23(32)21(30)16-10-27-19-15(16)5-7-26-20(19)18-11-24-13-33-18/h2-7,10-11,13-14,27H,8-9,12H2,1H3/t14-/m1/s1

InChIKey

YNCCGXNZXDMBHI-CQSZACIVSA-N

Compound name

1-[(2R)-2-methyl-4-(pyridine-2-carbonyl)piperazin-1-yl]-2-[7-(1,3-thiazol-5-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]+	461.13905	205.4
[M+Na]+	483.12099	212.9
[M-H]-	459.12449	211.7
[M+NH4]+	478.16559	209.6
[M+K]+	499.09493	206.1
[M+H-H2O]+	443.12903	195.4
[M+HCOO]-	505.12997	212.3
[M+CH3COO]-	519.14562	212.0
[M+Na-2H]-	481.10644	200.4
[M]+	460.13122	205.9
[M]-	460.13232	205.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

461.13905

205.4

[M+Na]+

483.12099

212.9

[M-H]-

459.12449

211.7

[M+NH4]+

478.16559

209.6

[M+K]+

499.09493

206.1

[M+H-H2O]+

443.12903

195.4

[M+HCOO]-

505.12997

212.3

[M+CH3COO]-

519.14562

212.0

[M+Na-2H]-

481.10644

200.4

[M]+

460.13122

205.9

[M]-

460.13232

205.9

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

Schembl1763127

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe