CID 5278926

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

Structural Information

Molecular Formula
C27H30F3N5O5
SMILES
C[C@@]1(CN2C=C(N=C2O1)[N+](=O)[O-])COC3=CC=C(C=C3)N(C)CC4CCN(CC4)C5=CC=C(C=C5)OC(F)(F)F
InChI
InChI=1S/C27H30F3N5O5/c1-26(17-34-16-24(35(36)37)31-25(34)40-26)18-38-22-7-3-20(4-8-22)32(2)15-19-11-13-33(14-12-19)21-5-9-23(10-6-21)39-27(28,29)30/h3-10,16,19H,11-15,17-18H2,1-2H3/t26-/m1/s1
InChIKey
RKDRCKGIRILCCC-AREMUKBSSA-N
Compound name
N-methyl-4-[[(2R)-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl]methoxy]-N-[[1-[4-(trifluoromethoxy)phenyl]piperidin-4-yl]methyl]aniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

561.2199 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 562.22718 226.1
[M+Na]+ 584.20912 228.0
[M-H]- 560.21262 233.6
[M+NH4]+ 579.25372 229.6
[M+K]+ 600.18306 221.2
[M+H-H2O]+ 544.21716 216.5
[M+HCOO]- 606.21810 237.1
[M+CH3COO]- 620.23375 248.0
[M+Na-2H]- 582.19457 227.3
[M]+ 561.21935 222.8
[M]- 561.22045 222.8
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

patents stripe