PubChemLite - Schembl1763121 (C30H27N7O4)

Structural Information

Molecular Formula

SMILES

CC1=NC=C(C=C1)C2=NN(C=C2)C3=NC=C(C4=C3NC=C4C(=O)C(=O)N5CCN(CC5)C(=O)C6=CC=CC=C6)OC

InChI

InChI=1S/C30H27N7O4/c1-19-8-9-21(16-31-19)23-10-11-37(34-23)28-26-25(24(41-2)18-33-28)22(17-32-26)27(38)30(40)36-14-12-35(13-15-36)29(39)20-6-4-3-5-7-20/h3-11,16-18,32H,12-15H2,1-2H3

InChIKey

IVXVXQHNBFINLQ-UHFFFAOYSA-N

Compound name

1-(4-benzoylpiperazin-1-yl)-2-[4-methoxy-7-[3-(6-methylpyridin-3-yl)pyrazol-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]+	550.21974	226.6
[M+Na]+	572.20168	231.6
[M-H]-	548.20518	234.4
[M+NH4]+	567.24628	224.0
[M+K]+	588.17562	223.9
[M+H-H2O]+	532.20972	212.5
[M+HCOO]-	594.21066	234.3
[M+CH3COO]-	608.22631	230.6
[M+Na-2H]-	570.18713	220.7
[M]+	549.21191	225.9
[M]-	549.21301	225.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

550.21974

226.6

[M+Na]+

572.20168

231.6

[M-H]-

548.20518

234.4

[M+NH4]+

567.24628

224.0

[M+K]+

588.17562

223.9

[M+H-H2O]+

532.20972

212.5

[M+HCOO]-

594.21066

234.3

[M+CH3COO]-

608.22631

230.6

[M+Na-2H]-

570.18713

220.7

[M]+

549.21191

225.9

[M]-

549.21301

225.9

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

Schembl1763121

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe