CID 5278878

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

Structural Information

Molecular Formula
C32H33N5O5
SMILES
C[C@@]1(CN2C=C(N=C2O1)[N+](=O)[O-])COC3=CC=C(C=C3)N4CCN(CC4)C/C=C/C5=CC=C(C=C5)OC6=CC=CC=C6
InChI
InChI=1S/C32H33N5O5/c1-32(23-36-22-30(37(38)39)33-31(36)42-32)24-40-27-15-11-26(12-16-27)35-20-18-34(19-21-35)17-5-6-25-9-13-29(14-10-25)41-28-7-3-2-4-8-28/h2-16,22H,17-21,23-24H2,1H3/b6-5+/t32-/m1/s1
InChIKey
BGEQELYUGRIEQV-WVKGMPFWSA-N
Compound name
(2R)-2-methyl-6-nitro-2-[[4-[4-[(E)-3-(4-phenoxyphenyl)prop-2-enyl]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

0
Patents

567.24817 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 568.25545 234.3
[M+Na]+ 590.23739 234.9
[M-H]- 566.24089 245.3
[M+NH4]+ 585.28199 234.6
[M+K]+ 606.21133 225.6
[M+H-H2O]+ 550.24543 223.3
[M+HCOO]- 612.24637 246.1
[M+CH3COO]- 626.26202 244.5
[M+Na-2H]- 588.22284 233.3
[M]+ 567.24762 231.6
[M]- 567.24872 231.6
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.