PubChemLite - Schembl12215227 (C24H21N9O3)

Structural Information

Molecular Formula

SMILES

COC1=CN=C(C2=C1C(=CN2)C(=O)C(=O)N3CCN(CC3)C4=NC=NC5=CC=CC=C54)N6C=CN=N6

InChI

InChI=1S/C24H21N9O3/c1-36-18-13-26-23(33-7-6-29-30-33)20-19(18)16(12-25-20)21(34)24(35)32-10-8-31(9-11-32)22-15-4-2-3-5-17(15)27-14-28-22/h2-7,12-14,25H,8-11H2,1H3

InChIKey

MMFRDZLVXCOIFY-UHFFFAOYSA-N

Compound name

1-[4-methoxy-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-(4-quinazolin-4-ylpiperazin-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]+	484.18401	210.5
[M+Na]+	506.16595	218.8
[M-H]-	482.16945	214.4
[M+NH4]+	501.21055	209.4
[M+K]+	522.13989	210.0
[M+H-H2O]+	466.17399	196.6
[M+HCOO]-	528.17493	218.0
[M+CH3COO]-	542.19058	215.4
[M+Na-2H]-	504.15140	209.8
[M]+	483.17618	211.0
[M]-	483.17728	211.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

484.18401

210.5

[M+Na]+

506.16595

218.8

[M-H]-

482.16945

214.4

[M+NH4]+

501.21055

209.4

[M+K]+

522.13989

210.0

[M+H-H2O]+

466.17399

196.6

[M+HCOO]-

528.17493

218.0

[M+CH3COO]-

542.19058

215.4

[M+Na-2H]-

504.15140

209.8

[M]+

483.17618

211.0

[M]-

483.17728

211.0

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

Schembl12215227

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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