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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 431.17138 204.7
[M+Na]+ 453.15332 211.7
[M-H]- 429.15682 206.8
[M+NH4]+ 448.19792 209.8
[M+K]+ 469.12726 203.3
[M+H-H2O]+ 413.16136 186.9
[M+HCOO]- 475.16230 213.8
[M+CH3COO]- 489.17795 209.6
[M+Na-2H]- 451.13877 201.2
[M]+ 430.16355 198.0
[M]- 430.16465 198.0
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

patents stripe