PubChemLite - Schembl1763492 (C27H25N5O4)

Structural Information

Molecular Formula

SMILES

CC1=NC(=CC=C1)C2=NC=C(C3=C2NC=C3C(=O)C(=O)N4CCN(CC4)C(=O)C5=CC=CC=C5)OC

InChI

InChI=1S/C27H25N5O4/c1-17-7-6-10-20(30-17)23-24-22(21(36-2)16-29-23)19(15-28-24)25(33)27(35)32-13-11-31(12-14-32)26(34)18-8-4-3-5-9-18/h3-10,15-16,28H,11-14H2,1-2H3

InChIKey

GUQDLKINWMNKQH-UHFFFAOYSA-N

Compound name

1-(4-benzoylpiperazin-1-yl)-2-[4-methoxy-7-(6-methylpyridin-2-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]+	484.19792	215.9
[M+Na]+	506.17986	221.0
[M-H]-	482.18336	221.8
[M+NH4]+	501.22446	217.0
[M+K]+	522.15380	213.9
[M+H-H2O]+	466.18790	202.3
[M+HCOO]-	528.18884	225.4
[M+CH3COO]-	542.20449	221.1
[M+Na-2H]-	504.16531	213.0
[M]+	483.19009	214.5
[M]-	483.19119	214.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

484.19792

215.9

[M+Na]+

506.17986

221.0

[M-H]-

482.18336

221.8

[M+NH4]+

501.22446

217.0

[M+K]+

522.15380

213.9

[M+H-H2O]+

466.18790

202.3

[M+HCOO]-

528.18884

225.4

[M+CH3COO]-

542.20449

221.1

[M+Na-2H]-

504.16531

213.0

[M]+

483.19009

214.5

[M]-

483.19119

214.5

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

Schembl1763492

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe