PubChemLite - Schembl6435048 (C24H26N4O4)

Structural Information

Molecular Formula

SMILES

C[C@@H]1CN(CCN1C(=O)C(=O)C2=CNC3=NC=CC(=C23)OC(C)C)C(=O)C4=CC=CC=C4

InChI

InChI=1S/C24H26N4O4/c1-15(2)32-19-9-10-25-22-20(19)18(13-26-22)21(29)24(31)28-12-11-27(14-16(28)3)23(30)17-7-5-4-6-8-17/h4-10,13,15-16H,11-12,14H2,1-3H3,(H,25,26)/t16-/m1/s1

InChIKey

RLMWIFDWDHDOSX-MRXNPFEDSA-N

Compound name

1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(4-propan-2-yloxy-1H-pyrrolo[2,3-b]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]+	435.20268	203.9
[M+Na]+	457.18462	208.4
[M-H]-	433.18812	207.8
[M+NH4]+	452.22922	209.0
[M+K]+	473.15856	203.3
[M+H-H2O]+	417.19266	192.6
[M+HCOO]-	479.19360	214.0
[M+CH3COO]-	493.20925	227.7
[M+Na-2H]-	455.17007	200.1
[M]+	434.19485	203.1
[M]-	434.19595	203.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

435.20268

203.9

[M+Na]+

457.18462

208.4

[M-H]-

433.18812

207.8

[M+NH4]+

452.22922

209.0

[M+K]+

473.15856

203.3

[M+H-H2O]+

417.19266

192.6

[M+HCOO]-

479.19360

214.0

[M+CH3COO]-

493.20925

227.7

[M+Na-2H]-

455.17007

200.1

[M]+

434.19485

203.1

[M]-

434.19595

203.1

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

Schembl6435048

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe