CID 5279819

Schembl12751547

Structural Information

Molecular Formula
C23H22FN3O4
SMILES
COC1=CN=C(C2=C1C(=CN2)C(=O)C(=O)N3CCC(=C(C4=CC=CC=C4)F)CC3)OC
InChI
InChI=1S/C23H22FN3O4/c1-30-17-13-26-22(31-2)20-18(17)16(12-25-20)21(28)23(29)27-10-8-15(9-11-27)19(24)14-6-4-3-5-7-14/h3-7,12-13,25H,8-11H2,1-2H3
InChIKey
NRVCJXMEMJEMLO-UHFFFAOYSA-N
Compound name
1-(4,7-dimethoxy-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-[4-[fluoro(phenyl)methylidene]piperidin-1-yl]ethane-1,2-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

423.15942 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 424.16670 199.7
[M+Na]+ 446.14864 205.1
[M-H]- 422.15214 203.5
[M+NH4]+ 441.19324 206.6
[M+K]+ 462.12258 199.2
[M+H-H2O]+ 406.15668 187.9
[M+HCOO]- 468.15762 211.4
[M+CH3COO]- 482.17327 223.7
[M+Na-2H]- 444.13409 196.6
[M]+ 423.15887 197.6
[M]- 423.15997 197.6
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.