PubChemLite - Schembl2633311 (C28H26N4O4)

Structural Information

Molecular Formula

SMILES

C[C@H]1CN(CCN1C(=O)C(=O)C2=CNC3=C(C=CN=C23)C4=CC=C(C=C4)OC)C(=O)C5=CC=CC=C5

InChI

InChI=1S/C28H26N4O4/c1-18-17-31(27(34)20-6-4-3-5-7-20)14-15-32(18)28(35)26(33)23-16-30-24-22(12-13-29-25(23)24)19-8-10-21(36-2)11-9-19/h3-13,16,18,30H,14-15,17H2,1-2H3/t18-/m0/s1

InChIKey

IOPJXAZBGZTRBA-SFHVURJKSA-N

Compound name

1-[(2S)-4-benzoyl-2-methylpiperazin-1-yl]-2-[7-(4-methoxyphenyl)-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]+	483.20268	216.4
[M+Na]+	505.18462	221.2
[M-H]-	481.18812	223.4
[M+NH4]+	500.22922	218.9
[M+K]+	521.15856	214.3
[M+H-H2O]+	465.19266	203.3
[M+HCOO]-	527.19360	227.0
[M+CH3COO]-	541.20925	221.9
[M+Na-2H]-	503.17007	213.0
[M]+	482.19485	214.9
[M]-	482.19595	214.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

483.20268

216.4

[M+Na]+

505.18462

221.2

[M-H]-

481.18812

223.4

[M+NH4]+

500.22922

218.9

[M+K]+

521.15856

214.3

[M+H-H2O]+

465.19266

203.3

[M+HCOO]-

527.19360

227.0

[M+CH3COO]-

541.20925

221.9

[M+Na-2H]-

503.17007

213.0

[M]+

482.19485

214.9

[M]-

482.19595

214.9

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

Schembl2633311

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe