CID 5278901

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

Structural Information

Molecular Formula
C27H29F3N4O5
SMILES
C[C@@]1(CN2C=C(N=C2O1)[N+](=O)[O-])COC3=CC=C(C=C3)N4CCC(CC4)COCC5=CC(=CC=C5)C(F)(F)F
InChI
InChI=1S/C27H29F3N4O5/c1-26(17-33-14-24(34(35)36)31-25(33)39-26)18-38-23-7-5-22(6-8-23)32-11-9-19(10-12-32)15-37-16-20-3-2-4-21(13-20)27(28,29)30/h2-8,13-14,19H,9-12,15-18H2,1H3/t26-/m1/s1
InChIKey
DUMQQVAGRBKLQF-AREMUKBSSA-N
Compound name
(2R)-2-methyl-6-nitro-2-[[4-[4-[[3-(trifluoromethyl)phenyl]methoxymethyl]piperidin-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

546.209 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 547.21628 226.0
[M+Na]+ 569.19822 228.7
[M-H]- 545.20172 232.2
[M+NH4]+ 564.24282 229.8
[M+K]+ 585.17216 220.4
[M+H-H2O]+ 529.20626 216.4
[M+HCOO]- 591.20720 235.4
[M+CH3COO]- 605.22285 240.1
[M+Na-2H]- 567.18367 226.3
[M]+ 546.20845 222.0
[M]- 546.20955 222.0
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.