CID 5279859

Schembl1473116

Structural Information

Molecular Formula
C28H26N4O4
SMILES
COC1=CN=C(C2=C1C(=CN2)C(=O)C(=O)N3CCC(=C(C4=CC=CC=C4)C5=CC=CC=N5)CC3)OC
InChI
InChI=1S/C28H26N4O4/c1-35-22-17-31-27(36-2)25-24(22)20(16-30-25)26(33)28(34)32-14-11-19(12-15-32)23(18-8-4-3-5-9-18)21-10-6-7-13-29-21/h3-10,13,16-17,30H,11-12,14-15H2,1-2H3
InChIKey
MDCXNCFECPXGJG-UHFFFAOYSA-N
Compound name
1-(4,7-dimethoxy-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-[4-[phenyl(pyridin-2-yl)methylidene]piperidin-1-yl]ethane-1,2-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

482.1954 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 483.20268 215.4
[M+Na]+ 505.18462 219.2
[M-H]- 481.18812 221.9
[M+NH4]+ 500.22922 217.6
[M+K]+ 521.15856 212.3
[M+H-H2O]+ 465.19266 202.0
[M+HCOO]- 527.19360 226.0
[M+CH3COO]- 541.20925 220.6
[M+Na-2H]- 503.17007 212.7
[M]+ 482.19485 213.4
[M]- 482.19595 213.4
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.