PubChemLite - Schembl1762943 (C26H26N6O4)

Structural Information

Molecular Formula

SMILES

C[C@@H]1CN(CCN1C(=O)C2=CC=CC=C2)C(=O)C(=O)C3=CNC4=C3C(=CN=C4N5C=CC(=N5)C)OC

InChI

InChI=1S/C26H26N6O4/c1-16-9-10-32(29-16)24-22-21(20(36-3)14-28-24)19(13-27-22)23(33)26(35)30-11-12-31(17(2)15-30)25(34)18-7-5-4-6-8-18/h4-10,13-14,17,27H,11-12,15H2,1-3H3/t17-/m1/s1

InChIKey

YSMGBVDDEPSKLY-QGZVFWFLSA-N

Compound name

1-[(3R)-4-benzoyl-3-methylpiperazin-1-yl]-2-[4-methoxy-7-(3-methylpyrazol-1-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]+	487.20882	215.6
[M+Na]+	509.19076	221.8
[M-H]-	485.19426	221.7
[M+NH4]+	504.23536	217.7
[M+K]+	525.16470	215.3
[M+H-H2O]+	469.19880	203.4
[M+HCOO]-	531.19974	225.2
[M+CH3COO]-	545.21539	221.3
[M+Na-2H]-	507.17621	209.3
[M]+	486.20099	216.1
[M]-	486.20209	216.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

487.20882

215.6

[M+Na]+

509.19076

221.8

[M-H]-

485.19426

221.7

[M+NH4]+

504.23536

217.7

[M+K]+

525.16470

215.3

[M+H-H2O]+

469.19880

203.4

[M+HCOO]-

531.19974

225.2

[M+CH3COO]-

545.21539

221.3

[M+Na-2H]-

507.17621

209.3

[M]+

486.20099

216.1

[M]-

486.20209

216.1

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

Schembl1762943

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe