CID 3054799

71783-93-2

Structural Information

Molecular Formula
C23H26Cl2N2O6
SMILES
C1CN(N(CCOC1)CCOC(=O)COC2=CC=C(C=C2)Cl)C(=O)COC3=CC=C(C=C3)Cl
InChI
InChI=1S/C23H26Cl2N2O6/c24-18-2-6-20(7-3-18)32-16-22(28)27-10-1-13-30-14-11-26(27)12-15-31-23(29)17-33-21-8-4-19(25)5-9-21/h2-9H,1,10-17H2
InChIKey
PZYDGTNKAMNJJG-UHFFFAOYSA-N
Compound name
2-[5-[2-(4-chlorophenoxy)acetyl]-1,4,5-oxadiazocan-4-yl]ethyl 2-(4-chlorophenoxy)acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

496.1168 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 497.12408 186.1
[M+Na]+ 519.10602 189.4
[M-H]- 495.10952 188.7
[M+NH4]+ 514.15062 187.9
[M+K]+ 535.07996 188.6
[M+H-H2O]+ 479.11406 180.1
[M+HCOO]- 541.11500 188.0
[M+CH3COO]- 555.13065 243.6
[M+Na-2H]- 517.09147 182.8
[M]+ 496.11625 188.4
[M]- 496.11735 188.4
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.