CID 5279851

Schembl12828758

Structural Information

Molecular Formula
C32H28N4O5
SMILES
CCOC(=O)C1=CC=C(C=C1)C2=NC=C(C3=C2NC=C3C(=O)C(=O)N4CCC(=C(C#N)C5=CC=CC=C5)CC4)OC
InChI
InChI=1S/C32H28N4O5/c1-3-41-32(39)23-11-9-22(10-12-23)28-29-27(26(40-2)19-35-28)25(18-34-29)30(37)31(38)36-15-13-21(14-16-36)24(17-33)20-7-5-4-6-8-20/h4-12,18-19,34H,3,13-16H2,1-2H3
InChIKey
UMUYZCVSUUGGRC-UHFFFAOYSA-N
Compound name
ethyl 4-[3-[2-[4-[cyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-7-yl]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

548.206 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 549.21328 235.5
[M+Na]+ 571.19522 240.5
[M-H]- 547.19872 239.2
[M+NH4]+ 566.23982 235.2
[M+K]+ 587.16916 230.7
[M+H-H2O]+ 531.20326 216.0
[M+HCOO]- 593.20420 242.0
[M+CH3COO]- 607.21985 237.5
[M+Na-2H]- 569.18067 228.6
[M]+ 548.20545 228.6
[M]- 548.20655 228.6
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.