CID 5278867

(2r)-2-[[4-[4-[(e)-3-[4-fluoro-3-(trifluoromethyl)phenyl]allyl]piperazin-1-yl]phenoxy]methyl]-2-methyl-6-nitro-3h-imidazo[2,1-b]oxazole

Structural Information

Molecular Formula
C27H27F4N5O4
SMILES
C[C@@]1(CN2C=C(N=C2O1)[N+](=O)[O-])COC3=CC=C(C=C3)N4CCN(CC4)C/C=C/C5=CC(=C(C=C5)F)C(F)(F)F
InChI
InChI=1S/C27H27F4N5O4/c1-26(17-35-16-24(36(37)38)32-25(35)40-26)18-39-21-7-5-20(6-8-21)34-13-11-33(12-14-34)10-2-3-19-4-9-23(28)22(15-19)27(29,30)31/h2-9,15-16H,10-14,17-18H2,1H3/b3-2+/t26-/m1/s1
InChIKey
ISNNUYPNKSOMGB-DXPVHIICSA-N
Compound name
(2R)-2-[[4-[4-[(E)-3-[4-fluoro-3-(trifluoromethyl)phenyl]prop-2-enyl]piperazin-1-yl]phenoxy]methyl]-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

561.1999 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 562.20718 230.3
[M+Na]+ 584.18912 234.6
[M-H]- 560.19262 234.4
[M+NH4]+ 579.23372 232.5
[M+K]+ 600.16306 224.3
[M+H-H2O]+ 544.19716 219.3
[M+HCOO]- 606.19810 237.4
[M+CH3COO]- 620.21375 243.0
[M+Na-2H]- 582.17457 229.0
[M]+ 561.19935 224.2
[M]- 561.20045 224.2
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.