CID 24180717

Jnj-27390467 free base

Structural Information

Molecular Formula
C26H24N2O3
SMILES
C1CN(CCC12COC3=C2C=C(C=C3)CN)C(=O)C4=CC=C(O4)C#CC5=CC=CC=C5
InChI
InChI=1S/C26H24N2O3/c27-17-20-7-10-23-22(16-20)26(18-30-23)12-14-28(15-13-26)25(29)24-11-9-21(31-24)8-6-19-4-2-1-3-5-19/h1-5,7,9-11,16H,12-15,17-18,27H2
InChIKey
YKTUSHSSKIWDRY-UHFFFAOYSA-N
Compound name
[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-[5-(2-phenylethynyl)furan-2-yl]methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

9
Patents

412.17868 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 413.18596 203.9
[M+Na]+ 435.16790 213.4
[M-H]- 411.17140 211.2
[M+NH4]+ 430.21250 214.1
[M+K]+ 451.14184 202.9
[M+H-H2O]+ 395.17594 188.6
[M+HCOO]- 457.17688 213.9
[M+CH3COO]- 471.19253 210.6
[M+Na-2H]- 433.15335 200.7
[M]+ 412.17813 195.4
[M]- 412.17923 195.4
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

patents stripe