CID 5278851

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

Structural Information

Molecular Formula
C29H28F3N5O4S
SMILES
C[C@@]1(CN2C=C(N=C2O1)[N+](=O)[O-])COC3=CC=C(C=C3)C4CCN(CC4)CC5=CSC(=N5)C6=CC=C(C=C6)C(F)(F)F
InChI
InChI=1S/C29H28F3N5O4S/c1-28(17-36-15-25(37(38)39)34-27(36)41-28)18-40-24-8-4-19(5-9-24)20-10-12-35(13-11-20)14-23-16-42-26(33-23)21-2-6-22(7-3-21)29(30,31)32/h2-9,15-16,20H,10-14,17-18H2,1H3/t28-/m1/s1
InChIKey
SFCFYXNUONUCJZ-MUUNZHRXSA-N
Compound name
(2R)-2-methyl-6-nitro-2-[[4-[1-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methyl]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

8
Patents

599.1814 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 600.18868 232.3
[M+Na]+ 622.17062 237.5
[M-H]- 598.17412 242.3
[M+NH4]+ 617.21522 235.7
[M+K]+ 638.14456 228.6
[M+H-H2O]+ 582.17866 224.7
[M+HCOO]- 644.17960 239.5
[M+CH3COO]- 658.19525 246.2
[M+Na-2H]- 620.15607 230.0
[M]+ 599.18085 231.2
[M]- 599.18195 231.2
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