PubChemLite - Schembl12828709 (C27H22N6O3)

Structural Information

Molecular Formula

SMILES

COC1=CN=C(C2=C1C(=CN2)C(=O)C(=O)N3CCC(=C(C#N)C4=CC=CC=C4)CC3)C5=CN=CN=C5

InChI

InChI=1S/C27H22N6O3/c1-36-22-15-32-24(19-12-29-16-30-13-19)25-23(22)21(14-31-25)26(34)27(35)33-9-7-18(8-10-33)20(11-28)17-5-3-2-4-6-17/h2-6,12-16,31H,7-10H2,1H3

InChIKey

OEHLKGPPOWTYKL-UHFFFAOYSA-N

Compound name

2-[1-[2-(4-methoxy-7-pyrimidin-5-yl-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-oxoacetyl]piperidin-4-ylidene]-2-phenylacetonitrile

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]+	479.18260	214.1
[M+Na]+	501.16454	220.3
[M-H]-	477.16804	215.3
[M+NH4]+	496.20914	213.8
[M+K]+	517.13848	209.5
[M+H-H2O]+	461.17258	193.4
[M+HCOO]-	523.17352	219.9
[M+CH3COO]-	537.18917	216.8
[M+Na-2H]-	499.14999	210.9
[M]+	478.17477	204.9
[M]-	478.17587	204.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

479.18260

214.1

[M+Na]+

501.16454

220.3

[M-H]-

477.16804

215.3

[M+NH4]+

496.20914

213.8

[M+K]+

517.13848

209.5

[M+H-H2O]+

461.17258

193.4

[M+HCOO]-

523.17352

219.9

[M+CH3COO]-

537.18917

216.8

[M+Na-2H]-

499.14999

210.9

[M]+

478.17477

204.9

[M]-

478.17587

204.9

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

Schembl12828709

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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