CID 11604740

Chembl380835

Structural Information

Molecular Formula
C25H26N4O4
SMILES
C1CN(CC2=C1C=C(C=C2)N3CCN(CC3)CC4=CC=CC=C4)C(=O)C5=CC=C(O5)[N+](=O)[O-]
InChI
InChI=1S/C25H26N4O4/c30-25(23-8-9-24(33-23)29(31)32)28-11-10-20-16-22(7-6-21(20)18-28)27-14-12-26(13-15-27)17-19-4-2-1-3-5-19/h1-9,16H,10-15,17-18H2
InChIKey
YNXMIJVPYQYYNS-UHFFFAOYSA-N
Compound name
[6-(4-benzylpiperazin-1-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-(5-nitrofuran-2-yl)methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

0
Patents

446.1954 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 447.20268 206.4
[M+Na]+ 469.18462 207.1
[M-H]- 445.18812 215.0
[M+NH4]+ 464.22922 209.8
[M+K]+ 485.15856 198.4
[M+H-H2O]+ 429.19266 197.4
[M+HCOO]- 491.19360 217.8
[M+CH3COO]- 505.20925 224.5
[M+Na-2H]- 467.17007 207.1
[M]+ 446.19485 199.3
[M]- 446.19595 199.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.