CID 5278862

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

Structural Information

Molecular Formula
C27H28F3N5O5
SMILES
C[C@@]1(CN2C=C(N=C2O1)[N+](=O)[O-])COC3=CC=C(C=C3)N4CCN(CC4)C/C=C/C5=CC(=CC=C5)OC(F)(F)F
InChI
InChI=1S/C27H28F3N5O5/c1-26(18-34-17-24(35(36)37)31-25(34)40-26)19-38-22-9-7-21(8-10-22)33-14-12-32(13-15-33)11-3-5-20-4-2-6-23(16-20)39-27(28,29)30/h2-10,16-17H,11-15,18-19H2,1H3/b5-3+/t26-/m1/s1
InChIKey
DRSVMEDBDSKTPB-MLQZBXHFSA-N
Compound name
(2R)-2-methyl-6-nitro-2-[[4-[4-[(E)-3-[3-(trifluoromethoxy)phenyl]prop-2-enyl]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

559.2042 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 560.21148 228.6
[M+Na]+ 582.19342 231.5
[M-H]- 558.19692 233.7
[M+NH4]+ 577.23802 230.4
[M+K]+ 598.16736 222.5
[M+H-H2O]+ 542.20146 218.2
[M+HCOO]- 604.20240 236.8
[M+CH3COO]- 618.21805 241.3
[M+Na-2H]- 580.17887 229.0
[M]+ 559.20365 224.2
[M]- 559.20475 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.