PubChemLite - Schembl1763231 (C24H21N7O4)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C24H21N7O4/c1-35-18-14-29-20(17-13-25-6-7-27-17)21-19(18)15(12-28-21)22(32)24(34)31-10-8-30(9-11-31)23(33)16-4-2-3-5-26-16/h2-7,12-14,28H,8-11H2,1H3

InChIKey

NTSKRWQFKXYSOO-UHFFFAOYSA-N

Compound name

1-(4-methoxy-7-pyrazin-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]+	472.17278	209.4
[M+Na]+	494.15472	214.9
[M-H]-	470.15822	212.9
[M+NH4]+	489.19932	208.0
[M+K]+	510.12866	207.4
[M+H-H2O]+	454.16276	195.1
[M+HCOO]-	516.16370	217.1
[M+CH3COO]-	530.17935	214.0
[M+Na-2H]-	492.14017	209.0
[M]+	471.16495	207.5
[M]-	471.16605	207.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

472.17278

209.4

[M+Na]+

494.15472

214.9

[M-H]-

470.15822

212.9

[M+NH4]+

489.19932

208.0

[M+K]+

510.12866

207.4

[M+H-H2O]+

454.16276

195.1

[M+HCOO]-

516.16370

217.1

[M+CH3COO]-

530.17935

214.0

[M+Na-2H]-

492.14017

209.0

[M]+

471.16495

207.5

[M]-

471.16605

207.5

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

Schembl1763231

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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