PubChemLite - Schembl2629249 (C29H26N8O4)

Structural Information

Molecular Formula

SMILES

C[C@@H]1CN(CCN1C(=O)C2=CC=CC=C2)C(=O)C(=O)C3=CNC4=C3C(=CN=C4C5=NC(=NN5)C6=CN=CC=C6)OC

InChI

InChI=1S/C29H26N8O4/c1-17-16-36(11-12-37(17)28(39)18-7-4-3-5-8-18)29(40)25(38)20-14-31-23-22(20)21(41-2)15-32-24(23)27-33-26(34-35-27)19-9-6-10-30-13-19/h3-10,13-15,17,31H,11-12,16H2,1-2H3,(H,33,34,35)/t17-/m1/s1

InChIKey

ATCXUEGESXLYJH-QGZVFWFLSA-N

Compound name

1-[(3R)-4-benzoyl-3-methylpiperazin-1-yl]-2-[4-methoxy-7-(3-pyridin-3-yl-1H-1,2,4-triazol-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]+	551.21498	224.7
[M+Na]+	573.19692	229.6
[M-H]-	549.20042	230.4
[M+NH4]+	568.24152	220.2
[M+K]+	589.17086	221.1
[M+H-H2O]+	533.20496	210.9
[M+HCOO]-	595.20590	230.1
[M+CH3COO]-	609.22155	227.8
[M+Na-2H]-	571.18237	219.2
[M]+	550.20715	222.6
[M]-	550.20825	222.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

551.21498

224.7

[M+Na]+

573.19692

229.6

[M-H]-

549.20042

230.4

[M+NH4]+

568.24152

220.2

[M+K]+

589.17086

221.1

[M+H-H2O]+

533.20496

210.9

[M+HCOO]-

595.20590

230.1

[M+CH3COO]-

609.22155

227.8

[M+Na-2H]-

571.18237

219.2

[M]+

550.20715

222.6

[M]-

550.20825

222.6

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

Schembl2629249

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe