CID 5278925

(2r)-2-methyl-6-nitro-2-[[2-[4-[[4-(trifluoromethoxy)phenyl]methylene]-1-piperidyl]-6-quinolyl]oxymethyl]-3h-imidazo[2,1-b]oxazole

Structural Information

Molecular Formula
C29H26F3N5O5
SMILES
C[C@@]1(CN2C=C(N=C2O1)[N+](=O)[O-])COC3=CC4=C(C=C3)N=C(C=C4)N5CCC(=CC6=CC=C(C=C6)OC(F)(F)F)CC5
InChI
InChI=1S/C29H26F3N5O5/c1-28(17-36-16-26(37(38)39)34-27(36)42-28)18-40-23-7-8-24-21(15-23)4-9-25(33-24)35-12-10-20(11-13-35)14-19-2-5-22(6-3-19)41-29(30,31)32/h2-9,14-16H,10-13,17-18H2,1H3/t28-/m1/s1
InChIKey
KGNGJXKCDSSZML-MUUNZHRXSA-N
Compound name
(2R)-2-methyl-6-nitro-2-[[2-[4-[[4-(trifluoromethoxy)phenyl]methylidene]piperidin-1-yl]quinolin-6-yl]oxymethyl]-3H-imidazo[2,1-b][1,3]oxazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

581.1886 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 582.19588 233.4
[M+Na]+ 604.17782 237.9
[M-H]- 580.18132 240.0
[M+NH4]+ 599.22242 235.1
[M+K]+ 620.15176 228.1
[M+H-H2O]+ 564.18586 222.2
[M+HCOO]- 626.18680 241.5
[M+CH3COO]- 640.20245 246.0
[M+Na-2H]- 602.16327 235.0
[M]+ 581.18805 230.1
[M]- 581.18915 230.1
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