CID 5278874

Schembl2089014

Structural Information

Molecular Formula
C26H27Cl2N5O4
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)Cl
InChI
InChI=1S/C26H27Cl2N5O4/c1-26(17-32-16-24(33(34)35)29-25(32)37-26)18-36-21-7-5-20(6-8-21)31-13-11-30(12-14-31)10-2-3-19-4-9-22(27)23(28)15-19/h2-9,15-16H,10-14,17-18H2,1H3/b3-2+/t26-/m1/s1
InChIKey
ZLAZYLOYDFPRCU-DXPVHIICSA-N
Compound name
(2R)-2-[[4-[4-[(E)-3-(3,4-dichlorophenyl)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

3
Patents

543.144 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 544.15128 230.9
[M+Na]+ 566.13322 235.0
[M-H]- 542.13672 238.1
[M+NH4]+ 561.17782 234.8
[M+K]+ 582.10716 224.9
[M+H-H2O]+ 526.14126 222.2
[M+HCOO]- 588.14220 233.9
[M+CH3COO]- 602.15785 237.1
[M+Na-2H]- 564.11867 228.2
[M]+ 543.14345 231.8
[M]- 543.14455 231.8
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.