CID 5278837

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

Structural Information

Molecular Formula
C28H29F3N4O4
SMILES
C[C@@]1(CN2C=C(N=C2O1)[N+](=O)[O-])COC3=CC=C(C=C3)N4CCC(CC4)CC(=C)C5=CC=C(C=C5)C(F)(F)F
InChI
InChI=1S/C28H29F3N4O4/c1-19(21-3-5-22(6-4-21)28(29,30)31)15-20-11-13-33(14-12-20)23-7-9-24(10-8-23)38-18-27(2)17-34-16-25(35(36)37)32-26(34)39-27/h3-10,16,20H,1,11-15,17-18H2,2H3/t27-/m1/s1
InChIKey
ZYZJHOFABXMUTD-HHHXNRCGSA-N
Compound name
(2R)-2-methyl-6-nitro-2-[[4-[4-[2-[4-(trifluoromethyl)phenyl]prop-2-enyl]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

542.2141 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 543.22138 227.0
[M+Na]+ 565.20332 229.7
[M-H]- 541.20682 233.1
[M+NH4]+ 560.24792 230.9
[M+K]+ 581.17726 220.4
[M+H-H2O]+ 525.21136 217.7
[M+HCOO]- 587.21230 235.2
[M+CH3COO]- 601.22795 240.8
[M+Na-2H]- 563.18877 225.4
[M]+ 542.21355 220.9
[M]- 542.21465 220.9
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.