CID 11560787

870843-42-8

Structural Information

Molecular Formula
C25H26FN3O2
SMILES
CC1=CN(C=N1)C2=C(C=C(C=C2)/C=C/3\CCCN(C3=O)[C@@H](C)C4=CC=C(C=C4)F)OC
InChI
InChI=1S/C25H26FN3O2/c1-17-15-28(16-27-17)23-11-6-19(14-24(23)31-3)13-21-5-4-12-29(25(21)30)18(2)20-7-9-22(26)10-8-20/h6-11,13-16,18H,4-5,12H2,1-3H3/b21-13+/t18-/m0/s1
InChIKey
PUOAETJYKQITMO-LANLRWRYSA-N
Compound name
(3E)-1-[(1S)-1-(4-fluorophenyl)ethyl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

30
References

73
Patents

419.2009 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 420.20818 207.2
[M+Na]+ 442.19012 221.0
[M+NH4]+ 437.23472 212.6
[M+K]+ 458.16406 214.5
[M-H]- 418.19362 211.6
[M+Na-2H]- 440.17557 214.3
[M]+ 419.20035 210.3
[M]- 419.20145 210.3
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

patents stripe