CID 5278865

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

Structural Information

Molecular Formula
C27H28F3N5O4
SMILES
C[C@@]1(CN2C=C(N=C2O1)[N+](=O)[O-])COC3=CC=C(C=C3)N4CCN(CC4)C/C=C/C5=CC=CC=C5C(F)(F)F
InChI
InChI=1S/C27H28F3N5O4/c1-26(18-34-17-24(35(36)37)31-25(34)39-26)19-38-22-10-8-21(9-11-22)33-15-13-32(14-16-33)12-4-6-20-5-2-3-7-23(20)27(28,29)30/h2-11,17H,12-16,18-19H2,1H3/b6-4+/t26-/m1/s1
InChIKey
OKKGWLYTTFOQAK-CKUSHTOWSA-N
Compound name
(2R)-2-methyl-6-nitro-2-[[4-[4-[(E)-3-[2-(trifluoromethyl)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

543.20935 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 544.21663 226.8
[M+Na]+ 566.19857 230.1
[M-H]- 542.20207 231.8
[M+NH4]+ 561.24317 229.5
[M+K]+ 582.17251 220.3
[M+H-H2O]+ 526.20661 216.4
[M+HCOO]- 588.20755 234.9
[M+CH3COO]- 602.22320 239.3
[M+Na-2H]- 564.18402 226.6
[M]+ 543.20880 221.1
[M]- 543.20990 221.1
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.