CID 5279866

Schembl12752444

Structural Information

Molecular Formula
C29H27N3O4
SMILES
COC1=CN=C(C2=C1C(=CN2)C(=O)C(=O)N3CCC(=C(C4=CC=CC=C4)C5=CC=CC=C5)CC3)OC
InChI
InChI=1S/C29H27N3O4/c1-35-23-18-31-28(36-2)26-25(23)22(17-30-26)27(33)29(34)32-15-13-21(14-16-32)24(19-9-5-3-6-10-19)20-11-7-4-8-12-20/h3-12,17-18,30H,13-16H2,1-2H3
InChIKey
XYPJDWWSJIWPDZ-UHFFFAOYSA-N
Compound name
1-(4-benzhydrylidenepiperidin-1-yl)-2-(4,7-dimethoxy-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

481.20016 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 482.20744 216.3
[M+Na]+ 504.18938 219.7
[M-H]- 480.19288 223.9
[M+NH4]+ 499.23398 219.9
[M+K]+ 520.16332 212.9
[M+H-H2O]+ 464.19742 203.4
[M+HCOO]- 526.19836 227.8
[M+CH3COO]- 540.21401 221.8
[M+Na-2H]- 502.17483 212.9
[M]+ 481.19961 214.1
[M]- 481.20071 214.1
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.