CID 5278894

4-piperidinamine, 1-[4-[[(2r)-2,3-dihydro-2-methyl-6-nitroimidazo[2,1-b]oxazol-2-yl]methoxy]phenyl]-n-methyl-n-[[3-(trifluoromethyl)phenyl]methyl]-

Structural Information

Molecular Formula
C27H30F3N5O4
SMILES
C[C@@]1(CN2C=C(N=C2O1)[N+](=O)[O-])COC3=CC=C(C=C3)N4CCC(CC4)N(C)CC5=CC(=CC=C5)C(F)(F)F
InChI
InChI=1S/C27H30F3N5O4/c1-26(17-34-16-24(35(36)37)31-25(34)39-26)18-38-23-8-6-22(7-9-23)33-12-10-21(11-13-33)32(2)15-19-4-3-5-20(14-19)27(28,29)30/h3-9,14,16,21H,10-13,15,17-18H2,1-2H3/t26-/m1/s1
InChIKey
ASEGQTZALAYOAC-AREMUKBSSA-N
Compound name
N-methyl-1-[4-[[(2R)-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl]methoxy]phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

545.225 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 546.23228 224.3
[M+Na]+ 568.21422 226.6
[M-H]- 544.21772 231.8
[M+NH4]+ 563.25882 228.6
[M+K]+ 584.18816 218.9
[M+H-H2O]+ 528.22226 214.7
[M+HCOO]- 590.22320 235.2
[M+CH3COO]- 604.23885 245.9
[M+Na-2H]- 566.19967 224.9
[M]+ 545.22445 219.7
[M]- 545.22555 219.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.