CID 5279813

Schembl12828492

Structural Information

Molecular Formula

C₂₄H₂₂N₄O₄

SMILES

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

InChI

InChI=1S/C24H22N4O4/c1-31-19-14-27-23(32-2)21-20(19)18(13-26-21)22(29)24(30)28-10-8-16(9-11-28)17(12-25)15-6-4-3-5-7-15/h3-7,13-14,26H,8-11H2,1-2H3

InChIKey

UUBIENJLVRRPGX-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 430.1641 Da
Monoisotopic Mass: 2.4
XlogP (predicted)

Profile

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]+	431.171376	204.7
[M+Na]+	453.153318	211.7
[M-H]-	429.156824	206.8
[M+NH4]+	448.197923	209.8
[M+K]+	469.127258	203.3
[M+H-H2O]+	413.161360	186.9
[M+HCOO]-	475.162301	213.8
[M+CH3COO]-	489.177951	209.6
[M+Na-2H]-	451.138766	201.2
[M]+	430.16355142	198.0
[M]-	430.16464858	198.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe