CID 5278884

(2r)-2-[[4-[4-[(5-chlorobenzothiophen-2-yl)methyl]piperazin-1-yl]phenoxy]methyl]-2-methyl-6-nitro-3h-imidazo[2,1-b]oxazole

Structural Information

Molecular Formula
C26H26ClN5O4S
SMILES
C[C@@]1(CN2C=C(N=C2O1)[N+](=O)[O-])COC3=CC=C(C=C3)N4CCN(CC4)CC5=CC6=C(S5)C=CC(=C6)Cl
InChI
InChI=1S/C26H26ClN5O4S/c1-26(16-31-15-24(32(33)34)28-25(31)36-26)17-35-21-5-3-20(4-6-21)30-10-8-29(9-11-30)14-22-13-18-12-19(27)2-7-23(18)37-22/h2-7,12-13,15H,8-11,14,16-17H2,1H3/t26-/m1/s1
InChIKey
HKAZTOKJWJZCSL-AREMUKBSSA-N
Compound name
(2R)-2-[[4-[4-[(5-chloro-1-benzothiophen-2-yl)methyl]piperazin-1-yl]phenoxy]methyl]-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

539.1394 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 540.14668 223.8
[M+Na]+ 562.12862 230.2
[M-H]- 538.13212 234.9
[M+NH4]+ 557.17322 231.5
[M+K]+ 578.10256 221.7
[M+H-H2O]+ 522.13666 218.9
[M+HCOO]- 584.13760 230.2
[M+CH3COO]- 598.15325 235.8
[M+Na-2H]- 560.11407 221.8
[M]+ 539.13885 228.1
[M]- 539.13995 228.1
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

No patent data available for this compound.