CID 5278854

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

Structural Information

Molecular Formula
C28H27F3N6O4S
SMILES
C[C@@]1(CN2C=C(N=C2O1)[N+](=O)[O-])COC3=CC=C(C=C3)N4CCN(CC4)CC5=CSC(=N5)C6=CC=C(C=C6)C(F)(F)F
InChI
InChI=1S/C28H27F3N6O4S/c1-27(17-36-15-24(37(38)39)33-26(36)41-27)18-40-23-8-6-22(7-9-23)35-12-10-34(11-13-35)14-21-16-42-25(32-21)19-2-4-20(5-3-19)28(29,30)31/h2-9,15-16H,10-14,17-18H2,1H3/t27-/m1/s1
InChIKey
LNWIGKGASWYXNQ-HHHXNRCGSA-N
Compound name
(2R)-2-methyl-6-nitro-2-[[4-[4-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]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

600.17664 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 601.18392 229.8
[M+Na]+ 623.16586 235.4
[M-H]- 599.16936 239.0
[M+NH4]+ 618.21046 231.9
[M+K]+ 639.13980 226.5
[M+H-H2O]+ 583.17390 221.8
[M+HCOO]- 645.17484 236.2
[M+CH3COO]- 659.19049 246.0
[M+Na-2H]- 621.15131 228.1
[M]+ 600.17609 228.8
[M]- 600.17719 228.8
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