CID 5279825

(2e)-2-[1-[2-(4-methoxy-1h-pyrrolo[2,3-b]pyridin-3-yl)-2-oxo-acetyl]-2-methyl-4-piperidylidene]-2-phenyl-acetonitrile

Structural Information

Molecular Formula
C24H22N4O3
SMILES
CC1C/C(=C(/C#N)\C2=CC=CC=C2)/CCN1C(=O)C(=O)C3=CNC4=NC=CC(=C34)OC
InChI
InChI=1S/C24H22N4O3/c1-15-12-17(18(13-25)16-6-4-3-5-7-16)9-11-28(15)24(30)22(29)19-14-27-23-21(19)20(31-2)8-10-26-23/h3-8,10,14-15H,9,11-12H2,1-2H3,(H,26,27)/b18-17-
InChIKey
SOQWGLSJCIAQNM-ZCXUNETKSA-N
Compound name
(2E)-2-[1-[2-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-oxoacetyl]-2-methylpiperidin-4-ylidene]-2-phenylacetonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

414.1692 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 415.17648 203.2
[M+Na]+ 437.15842 210.5
[M-H]- 413.16192 205.3
[M+NH4]+ 432.20302 209.0
[M+K]+ 453.13236 201.2
[M+H-H2O]+ 397.16646 185.4
[M+HCOO]- 459.16740 212.1
[M+CH3COO]- 473.18305 208.2
[M+Na-2H]- 435.14387 199.3
[M]+ 414.16865 195.2
[M]- 414.16975 195.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.