CID 3009670

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

Structural Information

Molecular Formula
C22H28F2N2O
SMILES
CC(C)C(=N)CCC[C@@H]1C[C@](OC1)(CN2C=CC=C2)C3=C(C=C(C=C3)F)F
InChI
InChI=1S/C22H28F2N2O/c1-16(2)21(25)7-5-6-17-13-22(27-14-17,15-26-10-3-4-11-26)19-9-8-18(23)12-20(19)24/h3-4,8-12,16-17,25H,5-7,13-15H2,1-2H3/t17-,22+/m1/s1
InChIKey
DGNXFLSPSVMIDG-VGSWGCGISA-N
Compound name
6-[(3R,5R)-5-(2,4-difluorophenyl)-5-(pyrrol-1-ylmethyl)oxolan-3-yl]-2-methylhexan-3-imine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

374.21698 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 375.22426 191.2
[M+Na]+ 397.20620 196.0
[M-H]- 373.20970 197.3
[M+NH4]+ 392.25080 205.5
[M+K]+ 413.18014 191.5
[M+H-H2O]+ 357.21424 181.4
[M+HCOO]- 419.21518 208.1
[M+CH3COO]- 433.23083 221.0
[M+Na-2H]- 395.19165 186.9
[M]+ 374.21643 188.6
[M]- 374.21753 188.6
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.