PubChemLite - Schembl2629089 (C22H24N6O5)

Structural Information

Molecular Formula

SMILES

CCCOC(=O)N1CCN(CC1)C(=O)C(=O)C2=CNC3=C2C(=CN=C3C4=NC=CN=C4)OC

InChI

InChI=1S/C22H24N6O5/c1-3-10-33-22(31)28-8-6-27(7-9-28)21(30)20(29)14-11-25-19-17(14)16(32-2)13-26-18(19)15-12-23-4-5-24-15/h4-5,11-13,25H,3,6-10H2,1-2H3

InChIKey

CADIGYMJXDNAGG-UHFFFAOYSA-N

Compound name

propyl 4-[2-(4-methoxy-7-pyrazin-2-yl-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-oxoacetyl]piperazine-1-carboxylate

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]+	453.18810	206.2
[M+Na]+	475.17004	211.6
[M-H]-	451.17354	207.9
[M+NH4]+	470.21464	207.8
[M+K]+	491.14398	206.3
[M+H-H2O]+	435.17808	193.6
[M+HCOO]-	497.17902	215.3
[M+CH3COO]-	511.19467	228.2
[M+Na-2H]-	473.15549	204.7
[M]+	452.18027	207.4
[M]-	452.18137	207.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

453.18810

206.2

[M+Na]+

475.17004

211.6

[M-H]-

451.17354

207.9

[M+NH4]+

470.21464

207.8

[M+K]+

491.14398

206.3

[M+H-H2O]+

435.17808

193.6

[M+HCOO]-

497.17902

215.3

[M+CH3COO]-

511.19467

228.2

[M+Na-2H]-

473.15549

204.7

[M]+

452.18027

207.4

[M]-

452.18137

207.4

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

Schembl2629089

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe