PubChemLite - Schembl1763898 (C31H28N6O4)

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)C6=CC=CC=C6)OC

InChI

InChI=1S/C31H28N6O4/c1-20-19-35(15-16-36(20)30(39)22-11-7-4-8-12-22)31(40)28(38)23-17-32-27-26(23)25(41-2)18-33-29(27)37-14-13-24(34-37)21-9-5-3-6-10-21/h3-14,17-18,20,32H,15-16,19H2,1-2H3/t20-/m1/s1

InChIKey

CFBZHLJUZVZGKF-HXUWFJFHSA-N

Compound name

1-[(3R)-4-benzoyl-3-methylpiperazin-1-yl]-2-[4-methoxy-7-(3-phenylpyrazol-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]+	549.22448	227.9
[M+Na]+	571.20642	232.4
[M-H]-	547.20992	236.5
[M+NH4]+	566.25102	226.5
[M+K]+	587.18036	224.9
[M+H-H2O]+	531.21446	214.0
[M+HCOO]-	593.21540	236.6
[M+CH3COO]-	607.23105	232.1
[M+Na-2H]-	569.19187	221.4
[M]+	548.21665	227.0
[M]-	548.21775	227.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

549.22448

227.9

[M+Na]+

571.20642

232.4

[M-H]-

547.20992

236.5

[M+NH4]+

566.25102

226.5

[M+K]+

587.18036

224.9

[M+H-H2O]+

531.21446

214.0

[M+HCOO]-

593.21540

236.6

[M+CH3COO]-

607.23105

232.1

[M+Na-2H]-

569.19187

221.4

[M]+

548.21665

227.0

[M]-

548.21775

227.0

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

Schembl1763898

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe