PubChemLite - Schembl2628966 (C23H26N6O5)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C23H26N6O5/c1-23(2,3)34-22(32)29-9-7-28(8-10-29)21(31)20(30)14-11-26-19-17(14)16(33-4)13-27-18(19)15-12-24-5-6-25-15/h5-6,11-13,26H,7-10H2,1-4H3

InChIKey

JFXQEKCXFBXPKJ-UHFFFAOYSA-N

Compound name

tert-butyl 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]+	467.20375	211.8
[M+Na]+	489.18569	217.1
[M-H]-	465.18919	213.8
[M+NH4]+	484.23029	213.0
[M+K]+	505.15963	212.4
[M+H-H2O]+	449.19373	200.0
[M+HCOO]-	511.19467	219.0
[M+CH3COO]-	525.21032	230.9
[M+Na-2H]-	487.17114	211.1
[M]+	466.19592	212.8
[M]-	466.19702	212.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

467.20375

211.8

[M+Na]+

489.18569

217.1

[M-H]-

465.18919

213.8

[M+NH4]+

484.23029

213.0

[M+K]+

505.15963

212.4

[M+H-H2O]+

449.19373

200.0

[M+HCOO]-

511.19467

219.0

[M+CH3COO]-

525.21032

230.9

[M+Na-2H]-

487.17114

211.1

[M]+

466.19592

212.8

[M]-

466.19702

212.8

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

Schembl2628966

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe