PubChemLite - Schembl1763327 (C26H23N5O3)

Structural Information

Molecular Formula

SMILES

C[C@@H]1CN(CCN1C(=O)C(=O)C2=CNC3=C2C=CN=C3C4=CN=CC=C4)C(=O)C5=CC=CC=C5

InChI

InChI=1S/C26H23N5O3/c1-17-16-30(25(33)18-6-3-2-4-7-18)12-13-31(17)26(34)24(32)21-15-29-23-20(21)9-11-28-22(23)19-8-5-10-27-14-19/h2-11,14-15,17,29H,12-13,16H2,1H3/t17-/m1/s1

InChIKey

NAMGOGJQHCBMJK-QGZVFWFLSA-N

Compound name

1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(7-pyridin-3-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]+	454.18736	208.7
[M+Na]+	476.16930	213.8
[M-H]-	452.17280	214.3
[M+NH4]+	471.21390	210.9
[M+K]+	492.14324	206.0
[M+H-H2O]+	436.17734	195.2
[M+HCOO]-	498.17828	218.5
[M+CH3COO]-	512.19393	214.2
[M+Na-2H]-	474.15475	206.9
[M]+	453.17953	205.3
[M]-	453.18063	205.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

454.18736

208.7

[M+Na]+

476.16930

213.8

[M-H]-

452.17280

214.3

[M+NH4]+

471.21390

210.9

[M+K]+

492.14324

206.0

[M+H-H2O]+

436.17734

195.2

[M+HCOO]-

498.17828

218.5

[M+CH3COO]-

512.19393

214.2

[M+Na-2H]-

474.15475

206.9

[M]+

453.17953

205.3

[M]-

453.18063

205.3

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

Schembl1763327

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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