CID 491346

Chembl347895

Structural Information

Molecular Formula
C25H25FN2O3
SMILES
CC1=C(OC2=C1C(=CC=C2)OCCCNCC3=CN=CC=C3)COC4=CC=CC=C4F
InChI
InChI=1S/C25H25FN2O3/c1-18-24(17-30-21-9-3-2-8-20(21)26)31-23-11-4-10-22(25(18)23)29-14-6-13-28-16-19-7-5-12-27-15-19/h2-5,7-12,15,28H,6,13-14,16-17H2,1H3
InChIKey
YAVPHENICCAKQD-UHFFFAOYSA-N
Compound name
3-[[2-[(2-fluorophenoxy)methyl]-3-methyl-1-benzofuran-4-yl]oxy]-N-(pyridin-3-ylmethyl)propan-1-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

15
Patents

420.1849 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 421.19218 202.1
[M+Na]+ 443.17412 209.9
[M-H]- 419.17762 210.9
[M+NH4]+ 438.21872 211.8
[M+K]+ 459.14806 204.5
[M+H-H2O]+ 403.18216 190.3
[M+HCOO]- 465.18310 223.9
[M+CH3COO]- 479.19875 211.7
[M+Na-2H]- 441.15957 205.2
[M]+ 420.18435 208.2
[M]- 420.18545 208.2
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