CID 5278885

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

Structural Information

Molecular Formula
C36H39F3N6O6
SMILES
C[C@@]1(CN2C=C(N=C2O1)[N+](=O)[O-])COC3=CC=C(C=C3)N4CCN(CC4)CC5=CC=C(C=C5)N6CCC(CC6)OC7=CC=C(C=C7)OC(F)(F)F
InChI
InChI=1S/C36H39F3N6O6/c1-35(24-44-23-33(45(46)47)40-34(44)51-35)25-48-29-8-6-28(7-9-29)43-20-18-41(19-21-43)22-26-2-4-27(5-3-26)42-16-14-31(15-17-42)49-30-10-12-32(13-11-30)50-36(37,38)39/h2-13,23,31H,14-22,24-25H2,1H3/t35-/m1/s1
InChIKey
OWVQFQNYWUTEKO-PGUFJCEWSA-N
Compound name
(2R)-2-methyl-6-nitro-2-[[4-[4-[[4-[4-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl]phenyl]methyl]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

10
Patents

708.2883 Da
Monoisotopic Mass

7.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 709.29558 257.0
[M+Na]+ 731.27752 255.0
[M-H]- 707.28102 265.3
[M+NH4]+ 726.32212 249.8
[M+K]+ 747.25146 246.2
[M+H-H2O]+ 691.28556 242.3
[M+HCOO]- 753.28650 258.1
[M+CH3COO]- 767.30215 267.8
[M+Na-2H]- 729.26297 253.4
[M]+ 708.28775 249.1
[M]- 708.28885 249.1
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

patents stripe