CID 5278875

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

Structural Information

Molecular Formula
C26H28ClN5O4
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)Cl
InChI
InChI=1S/C26H28ClN5O4/c1-26(18-31-17-24(32(33)34)28-25(31)36-26)19-35-23-10-8-22(9-11-23)30-15-13-29(14-16-30)12-2-3-20-4-6-21(27)7-5-20/h2-11,17H,12-16,18-19H2,1H3/b3-2+/t26-/m1/s1
InChIKey
BMKGTQNODMLALD-DXPVHIICSA-N
Compound name
(2R)-2-[[4-[4-[(E)-3-(4-chlorophenyl)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

509.18298 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 510.19026 223.2
[M+Na]+ 532.17220 226.6
[M-H]- 508.17570 231.3
[M+NH4]+ 527.21680 227.8
[M+K]+ 548.14614 216.7
[M+H-H2O]+ 492.18024 214.4
[M+HCOO]- 554.18118 231.4
[M+CH3COO]- 568.19683 232.5
[M+Na-2H]- 530.15765 222.2
[M]+ 509.18243 222.5
[M]- 509.18353 222.5
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.