PubChemLite - Schembl1763639 (C29H30N8O5)

Structural Information

Molecular Formula

SMILES

CCN(CC)C(=O)C1=NC=C(N=C1)C2=NC=C(C3=C2NC=C3C(=O)C(=O)N4CCN(CC4)C(=O)C5=CC=CC=N5)OC

InChI

InChI=1S/C29H30N8O5/c1-4-35(5-2)28(40)21-16-31-20(15-32-21)24-25-23(22(42-3)17-34-24)18(14-33-25)26(38)29(41)37-12-10-36(11-13-37)27(39)19-8-6-7-9-30-19/h6-9,14-17,33H,4-5,10-13H2,1-3H3

InChIKey

ZDAZHGDIMIPNBO-UHFFFAOYSA-N

Compound name

N,N-diethyl-5-[4-methoxy-3-[2-oxo-2-[4-(pyridine-2-carbonyl)piperazin-1-yl]acetyl]-1H-pyrrolo[2,3-c]pyridin-7-yl]pyrazine-2-carboxamide

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]+	571.24118	229.7
[M+Na]+	593.22312	232.6
[M-H]-	569.22662	234.7
[M+NH4]+	588.26772	224.8
[M+K]+	609.19706	227.0
[M+H-H2O]+	553.23116	215.5
[M+HCOO]-	615.23210	236.9
[M+CH3COO]-	629.24775	232.6
[M+Na-2H]-	591.20857	227.0
[M]+	570.23335	230.6
[M]-	570.23445	230.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

571.24118

229.7

[M+Na]+

593.22312

232.6

[M-H]-

569.22662

234.7

[M+NH4]+

588.26772

224.8

[M+K]+

609.19706

227.0

[M+H-H2O]+

553.23116

215.5

[M+HCOO]-

615.23210

236.9

[M+CH3COO]-

629.24775

232.6

[M+Na-2H]-

591.20857

227.0

[M]+

570.23335

230.6

[M]-

570.23445

230.6

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

Schembl1763639

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe