PubChemLite - Schembl1763295 (C25H22N4O5)

Structural Information

Molecular Formula

SMILES

COC1=CN=C(C2=C1C(=CN2)C(=O)C(=O)N3CCN(CC3)C(=O)C4=CC=CC=C4)C5=CC=CO5

InChI

InChI=1S/C25H22N4O5/c1-33-19-15-27-21(18-8-5-13-34-18)22-20(19)17(14-26-22)23(30)25(32)29-11-9-28(10-12-29)24(31)16-6-3-2-4-7-16/h2-8,13-15,26H,9-12H2,1H3

InChIKey

VKBHLLZUUZEOBJ-UHFFFAOYSA-N

Compound name

1-(4-benzoylpiperazin-1-yl)-2-[7-(furan-2-yl)-4-methoxy-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]+	459.16631	205.2
[M+Na]+	481.14825	210.3
[M-H]-	457.15175	213.8
[M+NH4]+	476.19285	209.3
[M+K]+	497.12219	206.3
[M+H-H2O]+	441.15629	194.1
[M+HCOO]-	503.15723	217.2
[M+CH3COO]-	517.17288	212.2
[M+Na-2H]-	479.13370	201.2
[M]+	458.15848	205.5
[M]-	458.15958	205.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

459.16631

205.2

[M+Na]+

481.14825

210.3

[M-H]-

457.15175

213.8

[M+NH4]+

476.19285

209.3

[M+K]+

497.12219

206.3

[M+H-H2O]+

441.15629

194.1

[M+HCOO]-

503.15723

217.2

[M+CH3COO]-

517.17288

212.2

[M+Na-2H]-

479.13370

201.2

[M]+

458.15848

205.5

[M]-

458.15958

205.5

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

Schembl1763295

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe