PubChemLite - Schembl6432704 (C22H23N5O3)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C22H23N5O3/c1-14-13-26(21(29)15-6-4-3-5-7-15)10-11-27(14)22(30)19(28)16-12-25-20-18(16)17(23-2)8-9-24-20/h3-9,12,14H,10-11,13H2,1-2H3,(H2,23,24,25)/t14-/m1/s1

InChIKey

WGYVWRIJVPIZMV-CQSZACIVSA-N

Compound name

1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[4-(methylamino)-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]+	406.18736	196.7
[M+Na]+	428.16930	201.9
[M-H]-	404.17280	200.9
[M+NH4]+	423.21390	202.9
[M+K]+	444.14324	195.8
[M+H-H2O]+	388.17734	185.4
[M+HCOO]-	450.17828	209.5
[M+CH3COO]-	464.19393	203.6
[M+Na-2H]-	426.15475	195.6
[M]+	405.17953	193.9
[M]-	405.18063	193.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

406.18736

196.7

[M+Na]+

428.16930

201.9

[M-H]-

404.17280

200.9

[M+NH4]+

423.21390

202.9

[M+K]+

444.14324

195.8

[M+H-H2O]+

388.17734

185.4

[M+HCOO]-

450.17828

209.5

[M+CH3COO]-

464.19393

203.6

[M+Na-2H]-

426.15475

195.6

[M]+

405.17953

193.9

[M]-

405.18063

193.9

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

Schembl6432704

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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