CID 5279818

Schembl12751544

Structural Information

Molecular Formula
C24H25N3O4
SMILES
CC(=C1CCN(CC1)C(=O)C(=O)C2=CNC3=C2C(=CN=C3OC)OC)C4=CC=CC=C4
InChI
InChI=1S/C24H25N3O4/c1-15(16-7-5-4-6-8-16)17-9-11-27(12-10-17)24(29)22(28)18-13-25-21-20(18)19(30-2)14-26-23(21)31-3/h4-8,13-14,25H,9-12H2,1-3H3
InChIKey
IXZLQBRVKAAEQB-UHFFFAOYSA-N
Compound name
1-(4,7-dimethoxy-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-[4-(1-phenylethylidene)piperidin-1-yl]ethane-1,2-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

419.1845 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 420.19178 201.1
[M+Na]+ 442.17372 206.0
[M-H]- 418.17722 206.1
[M+NH4]+ 437.21832 208.2
[M+K]+ 458.14766 200.4
[M+H-H2O]+ 402.18176 190.1
[M+HCOO]- 464.18270 213.5
[M+CH3COO]- 478.19835 224.0
[M+Na-2H]- 440.15917 198.1
[M]+ 419.18395 200.3
[M]- 419.18505 200.3
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

patents stripe