CID 5278863

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

Structural Information

Molecular Formula
C27H30FN5O4
SMILES
CC1=C(C=CC(=C1)F)/C=C/CN2CCN(CC2)C3=CC=C(C=C3)OC[C@]4(CN5C=C(N=C5O4)[N+](=O)[O-])C
InChI
InChI=1S/C27H30FN5O4/c1-20-16-22(28)6-5-21(20)4-3-11-30-12-14-31(15-13-30)23-7-9-24(10-8-23)36-19-27(2)18-32-17-25(33(34)35)29-26(32)37-27/h3-10,16-17H,11-15,18-19H2,1-2H3/b4-3+/t27-/m1/s1
InChIKey
XVQVPTBQBSINDZ-XDXJASTBSA-N
Compound name
(2R)-2-[[4-[4-[(E)-3-(4-fluoro-2-methylphenyl)prop-2-enyl]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

507.22818 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 508.23546 222.6
[M+Na]+ 530.21740 226.4
[M-H]- 506.22090 230.3
[M+NH4]+ 525.26200 226.9
[M+K]+ 546.19134 216.6
[M+H-H2O]+ 490.22544 213.4
[M+HCOO]- 552.22638 234.4
[M+CH3COO]- 566.24203 235.7
[M+Na-2H]- 528.20285 220.9
[M]+ 507.22763 219.8
[M]- 507.22873 219.8
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.