CID 5279827

Schembl12828495

Structural Information

Molecular Formula
C23H21N5O4
SMILES
COC1=CN=C(C2=C1C(=CN2)C(=O)C(=O)N3CCC(=C(C#N)C4=CC=CC=N4)CC3)OC
InChI
InChI=1S/C23H21N5O4/c1-31-18-13-27-22(32-2)20-19(18)16(12-26-20)21(29)23(30)28-9-6-14(7-10-28)15(11-24)17-5-3-4-8-25-17/h3-5,8,12-13,26H,6-7,9-10H2,1-2H3
InChIKey
JTJYHCKKWBEHHE-UHFFFAOYSA-N
Compound name
2-[1-[2-(4,7-dimethoxy-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-oxoacetyl]piperidin-4-ylidene]-2-pyridin-2-ylacetonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

431.15936 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 432.16664 202.0
[M+Na]+ 454.14858 208.9
[M-H]- 430.15208 202.8
[M+NH4]+ 449.19318 205.6
[M+K]+ 470.12252 200.8
[M+H-H2O]+ 414.15662 183.4
[M+HCOO]- 476.15756 210.0
[M+CH3COO]- 490.17321 206.5
[M+Na-2H]- 452.13403 199.0
[M]+ 431.15881 195.3
[M]- 431.15991 195.3
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.