CID 5278850

(2r)-2-methyl-6-nitro-2-[[4-[1-[(e)-4-[4-(trifluoromethyl)phenyl]but-3-enyl]-4-piperidyl]phenoxy]methyl]-3h-imidazo[2,1-b]oxazole

Structural Information

Molecular Formula
C29H31F3N4O4
SMILES
C[C@@]1(CN2C=C(N=C2O1)[N+](=O)[O-])COC3=CC=C(C=C3)C4CCN(CC4)CC/C=C/C5=CC=C(C=C5)C(F)(F)F
InChI
InChI=1S/C29H31F3N4O4/c1-28(19-35-18-26(36(37)38)33-27(35)40-28)20-39-25-11-7-22(8-12-25)23-13-16-34(17-14-23)15-3-2-4-21-5-9-24(10-6-21)29(30,31)32/h2,4-12,18,23H,3,13-17,19-20H2,1H3/b4-2+/t28-/m1/s1
InChIKey
VUKUBFGIKWKESV-QPUFUIIDSA-N
Compound name
(2R)-2-methyl-6-nitro-2-[[4-[1-[(E)-4-[4-(trifluoromethyl)phenyl]but-3-enyl]piperidin-4-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

556.22974 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 557.23702 232.7
[M+Na]+ 579.21896 235.3
[M-H]- 555.22246 238.5
[M+NH4]+ 574.26356 236.2
[M+K]+ 595.19290 225.2
[M+H-H2O]+ 539.22700 222.8
[M+HCOO]- 601.22794 241.5
[M+CH3COO]- 615.24359 242.3
[M+Na-2H]- 577.20441 231.4
[M]+ 556.22919 227.3
[M]- 556.23029 227.3
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.