PubChemLite - Schembl1473001 (C25H19N5O3)

Structural Information

Molecular Formula

SMILES

C1CN(CCC1=C(C#N)C2=CC=CC=C2)C(=O)C(=O)C3=CNC4=C(C=CN=C34)C5=NC=CO5

InChI

InChI=1S/C25H19N5O3/c26-14-19(16-4-2-1-3-5-16)17-7-11-30(12-8-17)25(32)23(31)20-15-29-21-18(6-9-27-22(20)21)24-28-10-13-33-24/h1-6,9-10,13,15,29H,7-8,11-12H2

InChIKey

OCDSIZLQJMRVPA-UHFFFAOYSA-N

Compound name

2-[1-[2-[7-(1,3-oxazol-2-yl)-1H-pyrrolo[3,2-b]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]+	438.15608	204.0
[M+Na]+	460.13802	211.1
[M-H]-	436.14152	207.7
[M+NH4]+	455.18262	207.2
[M+K]+	476.11196	201.7
[M+H-H2O]+	420.14606	185.1
[M+HCOO]-	482.14700	212.1
[M+CH3COO]-	496.16265	208.6
[M+Na-2H]-	458.12347	199.5
[M]+	437.14825	195.3
[M]-	437.14935	195.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

438.15608

204.0

[M+Na]+

460.13802

211.1

[M-H]-

436.14152

207.7

[M+NH4]+

455.18262

207.2

[M+K]+

476.11196

201.7

[M+H-H2O]+

420.14606

185.1

[M+HCOO]-

482.14700

212.1

[M+CH3COO]-

496.16265

208.6

[M+Na-2H]-

458.12347

199.5

[M]+

437.14825

195.3

[M]-

437.14935

195.3

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

Schembl1473001

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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