CID 5278881

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

Structural Information

Molecular Formula
C27H26F3N5O5
SMILES
C[C@@]1(CN2C=C(N=C2O1)[N+](=O)[O-])COC3=CC=C(C=C3)N4CCN(CC4)CC5=CC6=C(O5)C=C(C=C6)C(F)(F)F
InChI
InChI=1S/C27H26F3N5O5/c1-26(16-34-15-24(35(36)37)31-25(34)40-26)17-38-21-6-4-20(5-7-21)33-10-8-32(9-11-33)14-22-12-18-2-3-19(27(28,29)30)13-23(18)39-22/h2-7,12-13,15H,8-11,14,16-17H2,1H3/t26-/m1/s1
InChIKey
APKQEPAFKGQSNK-AREMUKBSSA-N
Compound name
(2R)-2-methyl-6-nitro-2-[[4-[4-[[6-(trifluoromethyl)-1-benzofuran-2-yl]methyl]piperazin-1-yl]phenoxy]methyl]-3H-imidazo[2,1-b][1,3]oxazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

557.1886 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 558.19588 223.1
[M+Na]+ 580.17782 228.4
[M-H]- 556.18132 231.5
[M+NH4]+ 575.22242 226.9
[M+K]+ 596.15176 221.0
[M+H-H2O]+ 540.18586 215.1
[M+HCOO]- 602.18680 232.2
[M+CH3COO]- 616.20245 241.9
[M+Na-2H]- 578.16327 223.3
[M]+ 557.18805 221.9
[M]- 557.18915 221.9
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.