PubChemLite - Schembl1763280 (C24H20ClN5O4)

Structural Information

Molecular Formula

SMILES

C[C@@H]1CN(CCN1C(=O)C(=O)C2=CNC3=C2N=C(C=C3C4=CN=CO4)Cl)C(=O)C5=CC=CC=C5

InChI

InChI=1S/C24H20ClN5O4/c1-14-12-29(23(32)15-5-3-2-4-6-15)7-8-30(14)24(33)22(31)17-10-27-20-16(18-11-26-13-34-18)9-19(25)28-21(17)20/h2-6,9-11,13-14,27H,7-8,12H2,1H3/t14-/m1/s1

InChIKey

GQEICOWRBMPOAI-CQSZACIVSA-N

Compound name

1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[5-chloro-7-(1,3-oxazol-5-yl)-1H-pyrrolo[3,2-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]+	478.12768	209.6
[M+Na]+	500.10962	216.9
[M-H]-	476.11312	217.1
[M+NH4]+	495.15422	212.8
[M+K]+	516.08356	210.9
[M+H-H2O]+	460.11766	197.9
[M+HCOO]-	522.11860	215.7
[M+CH3COO]-	536.13425	216.3
[M+Na-2H]-	498.09507	204.4
[M]+	477.11985	211.4
[M]-	477.12095	211.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

478.12768

209.6

[M+Na]+

500.10962

216.9

[M-H]-

476.11312

217.1

[M+NH4]+

495.15422

212.8

[M+K]+

516.08356

210.9

[M+H-H2O]+

460.11766

197.9

[M+HCOO]-

522.11860

215.7

[M+CH3COO]-

536.13425

216.3

[M+Na-2H]-

498.09507

204.4

[M]+

477.11985

211.4

[M]-

477.12095

211.4

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

Schembl1763280

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe