CID 5273092

Chembl24183

Structural Information

Molecular Formula
C23H30Cl2N2O6
SMILES
C1COC(=N1)C2=CC(=C(C(=C2)Cl)OCCCCCCCC3=CC(=NO3)COCOCCO)Cl
InChI
InChI=1S/C23H30Cl2N2O6/c24-20-12-17(23-26-7-10-32-23)13-21(25)22(20)31-9-5-3-1-2-4-6-19-14-18(27-33-19)15-30-16-29-11-8-28/h12-14,28H,1-11,15-16H2
InChIKey
ZAYMTXCZBWEEPQ-UHFFFAOYSA-N
Compound name
2-[[5-[7-[2,6-dichloro-4-(4,5-dihydro-1,3-oxazol-2-yl)phenoxy]heptyl]-1,2-oxazol-3-yl]methoxymethoxy]ethanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

500.1481 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 501.15538 216.7
[M+Na]+ 523.13732 222.4
[M-H]- 499.14082 222.5
[M+NH4]+ 518.18192 222.3
[M+K]+ 539.11126 218.7
[M+H-H2O]+ 483.14536 207.4
[M+HCOO]- 545.14630 224.5
[M+CH3COO]- 559.16195 231.8
[M+Na-2H]- 521.12277 213.0
[M]+ 500.14755 229.5
[M]- 500.14865 229.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.