PubChemLite - Schembl1763793 (C26H24N6O4)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C26H24N6O4/c1-36-19-15-29-22(18-8-5-9-20(27)30-18)23-21(19)17(14-28-23)24(33)26(35)32-12-10-31(11-13-32)25(34)16-6-3-2-4-7-16/h2-9,14-15,28H,10-13H2,1H3,(H2,27,30)

InChIKey

UFJZFRZBLXMPSG-UHFFFAOYSA-N

Compound name

1-[7-(6-aminopyridin-2-yl)-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-(4-benzoylpiperazin-1-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]+	485.19318	213.7
[M+Na]+	507.17512	218.4
[M-H]-	483.17862	219.5
[M+NH4]+	502.21972	214.3
[M+K]+	523.14906	211.5
[M+H-H2O]+	467.18316	200.5
[M+HCOO]-	529.18410	224.1
[M+CH3COO]-	543.19975	218.7
[M+Na-2H]-	505.16057	211.8
[M]+	484.18535	210.8
[M]-	484.18645	210.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

485.19318

213.7

[M+Na]+

507.17512

218.4

[M-H]-

483.17862

219.5

[M+NH4]+

502.21972

214.3

[M+K]+

523.14906

211.5

[M+H-H2O]+

467.18316

200.5

[M+HCOO]-

529.18410

224.1

[M+CH3COO]-

543.19975

218.7

[M+Na-2H]-

505.16057

211.8

[M]+

484.18535

210.8

[M]-

484.18645

210.8

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

Schembl1763793

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe