PubChemLite - Schembl2629044 (C28H28N8O4)

Structural Information

Molecular Formula

SMILES

COC1=CN=C(C2=C1C(=CN2)C(=O)C(=O)N3CCN(CC3)C(=O)C4=CC=CC=N4)C5=CN=C(C=N5)N6CCCC6

InChI

InChI=1S/C28H28N8O4/c1-40-21-16-33-24(20-15-31-22(17-30-20)34-8-4-5-9-34)25-23(21)18(14-32-25)26(37)28(39)36-12-10-35(11-13-36)27(38)19-6-2-3-7-29-19/h2-3,6-7,14-17,32H,4-5,8-13H2,1H3

InChIKey

RGUVVWCYRWZWBP-UHFFFAOYSA-N

Compound name

1-[4-methoxy-7-(5-pyrrolidin-1-ylpyrazin-2-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(pyridine-2-carbonyl)piperazin-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]+	541.23058	221.5
[M+Na]+	563.21252	224.7
[M-H]-	539.21602	227.2
[M+NH4]+	558.25712	217.6
[M+K]+	579.18646	217.3
[M+H-H2O]+	523.22056	206.9
[M+HCOO]-	585.22150	226.0
[M+CH3COO]-	599.23715	224.3
[M+Na-2H]-	561.19797	215.4
[M]+	540.22275	217.7
[M]-	540.22385	217.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

541.23058

221.5

[M+Na]+

563.21252

224.7

[M-H]-

539.21602

227.2

[M+NH4]+

558.25712

217.6

[M+K]+

579.18646

217.3

[M+H-H2O]+

523.22056

206.9

[M+HCOO]-

585.22150

226.0

[M+CH3COO]-

599.23715

224.3

[M+Na-2H]-

561.19797

215.4

[M]+

540.22275

217.7

[M]-

540.22385

217.7

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

Schembl2629044

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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