PubChemLite - (2r)-6-nitro-2-[[4-[4-[[4-(trifluoromethoxy)phenyl]methoxymethyl]-1-piperidyl]phenoxy]methyl]-2,3-dihydroimidazo[2,1-b]oxazole (C26H27F3N4O6)

Structural Information

Molecular Formula

SMILES

C1CN(CCC1COCC2=CC=C(C=C2)OC(F)(F)F)C3=CC=C(C=C3)OC[C@H]4CN5C=C(N=C5O4)[N+](=O)[O-]

InChI

InChI=1S/C26H27F3N4O6/c27-26(28,29)39-22-5-1-18(2-6-22)15-36-16-19-9-11-31(12-10-19)20-3-7-21(8-4-20)37-17-23-13-32-14-24(33(34)35)30-25(32)38-23/h1-8,14,19,23H,9-13,15-17H2/t23-/m1/s1

InChIKey

UOKIBSNNCHCCBD-HSZRJFAPSA-N

Compound name

(2R)-6-nitro-2-[[4-[4-[[4-(trifluoromethoxy)phenyl]methoxymethyl]piperidin-1-yl]phenoxy]methyl]-2,3-dihydroimidazo[2,1-b][1,3]oxazole

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	549.19558	223.6
[M+Na]+	571.17752	225.2
[M-H]-	547.18102	229.7
[M+NH4]+	566.22212	225.1
[M+K]+	587.15146	217.6
[M+H-H2O]+	531.18556	213.9
[M+HCOO]-	593.18650	233.4
[M+CH3COO]-	607.20215	240.0
[M+Na-2H]-	569.16297	223.6
[M]+	548.18775	220.2
[M]-	548.18885	220.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

549.19558

223.6

[M+Na]+

571.17752

225.2

[M-H]-

547.18102

229.7

[M+NH4]+

566.22212

225.1

[M+K]+

587.15146

217.6

[M+H-H2O]+

531.18556

213.9

[M+HCOO]-

593.18650

233.4

[M+CH3COO]-

607.20215

240.0

[M+Na-2H]-

569.16297

223.6

[M]+

548.18775

220.2

[M]-

548.18885

220.2

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

(2r)-6-nitro-2-[[4-[4-[[4-(trifluoromethoxy)phenyl]methoxymethyl]-1-piperidyl]phenoxy]methyl]-2,3-dihydroimidazo[2,1-b]oxazole

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe