PubChemLite - Schembl2629058 (C25H22N6O4)

Structural Information

Molecular Formula

SMILES

C[C@@H]1CN(CCN1C(=O)C(=O)C2=CNC3=C2C=CN=C3C4=CN=CC(=O)N4)C(=O)C5=CC=CC=C5

InChI

InChI=1S/C25H22N6O4/c1-15-14-30(24(34)16-5-3-2-4-6-16)9-10-31(15)25(35)23(33)18-11-28-21-17(18)7-8-27-22(21)19-12-26-13-20(32)29-19/h2-8,11-13,15,28H,9-10,14H2,1H3,(H,29,32)/t15-/m1/s1

InChIKey

MIAFRGIGHNAFTM-OAHLLOKOSA-N

Compound name

1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[7-(6-oxo-1H-pyrazin-2-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]+	471.17754	211.0
[M+Na]+	493.15948	216.9
[M-H]-	469.16298	214.9
[M+NH4]+	488.20408	210.6
[M+K]+	509.13342	208.5
[M+H-H2O]+	453.16752	197.8
[M+HCOO]-	515.16846	218.5
[M+CH3COO]-	529.18411	215.7
[M+Na-2H]-	491.14493	208.9
[M]+	470.16971	207.3
[M]-	470.17081	207.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

471.17754

211.0

[M+Na]+

493.15948

216.9

[M-H]-

469.16298

214.9

[M+NH4]+

488.20408

210.6

[M+K]+

509.13342

208.5

[M+H-H2O]+

453.16752

197.8

[M+HCOO]-

515.16846

218.5

[M+CH3COO]-

529.18411

215.7

[M+Na-2H]-

491.14493

208.9

[M]+

470.16971

207.3

[M]-

470.17081

207.3

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

Schembl2629058

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe