CID 3009668

6-[(3r,5r)-5-(2,4-difluorophenyl)-5-(imidazol-1-ylmethyl)tetrahydrofuran-3-yl]-2-methyl-hexan-3-imine

Structural Information

Molecular Formula
C21H27F2N3O
SMILES
CC(C)C(=N)CCC[C@@H]1C[C@](OC1)(CN2C=CN=C2)C3=C(C=C(C=C3)F)F
InChI
InChI=1S/C21H27F2N3O/c1-15(2)20(24)5-3-4-16-11-21(27-12-16,13-26-9-8-25-14-26)18-7-6-17(22)10-19(18)23/h6-10,14-16,24H,3-5,11-13H2,1-2H3/t16-,21+/m1/s1
InChIKey
CQQAVCHEXPPTGG-IERDGZPVSA-N
Compound name
6-[(3R,5R)-5-(2,4-difluorophenyl)-5-(imidazol-1-ylmethyl)oxolan-3-yl]-2-methylhexan-3-imine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

375.21222 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 376.21950 189.8
[M+Na]+ 398.20144 195.1
[M-H]- 374.20494 194.8
[M+NH4]+ 393.24604 202.8
[M+K]+ 414.17538 190.8
[M+H-H2O]+ 358.20948 179.2
[M+HCOO]- 420.21042 205.8
[M+CH3COO]- 434.22607 220.7
[M+Na-2H]- 396.18689 186.0
[M]+ 375.21167 187.5
[M]- 375.21277 187.5
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.