PubChemLite - Schembl12215266 (C22H19ClN6O3)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C22H19ClN6O3/c1-32-16-11-25-20(23)18-17(16)14(10-24-18)19(30)22(31)29-8-6-28(7-9-29)21-13-4-2-3-5-15(13)26-12-27-21/h2-5,10-12,24H,6-9H2,1H3

InChIKey

HIWKSMDUOPUKPJ-UHFFFAOYSA-N

Compound name

1-(7-chloro-4-methoxy-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]+	451.12801	204.2
[M+Na]+	473.10995	212.6
[M-H]-	449.11345	206.7
[M+NH4]+	468.15455	207.8
[M+K]+	489.08389	204.3
[M+H-H2O]+	433.11799	191.0
[M+HCOO]-	495.11893	208.6
[M+CH3COO]-	509.13458	210.2
[M+Na-2H]-	471.09540	204.6
[M]+	450.12018	205.3
[M]-	450.12128	205.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

451.12801

204.2

[M+Na]+

473.10995

212.6

[M-H]-

449.11345

206.7

[M+NH4]+

468.15455

207.8

[M+K]+

489.08389

204.3

[M+H-H2O]+

433.11799

191.0

[M+HCOO]-

495.11893

208.6

[M+CH3COO]-

509.13458

210.2

[M+Na-2H]-

471.09540

204.6

[M]+

450.12018

205.3

[M]-

450.12128

205.3

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

Schembl12215266

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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