CID 3054110

Ethyl 2-(2-chloro-4-(4-((1-(ethoxycarbonyl)heptyl)oxy)phenoxy)phenoxy)octanoate

Structural Information

Molecular Formula
C32H45ClO7
SMILES
CCCCCCC(C(=O)OCC)OC1=CC=C(C=C1)OC2=CC(=C(C=C2)OC(CCCCCC)C(=O)OCC)Cl
InChI
InChI=1S/C32H45ClO7/c1-5-9-11-13-15-29(31(34)36-7-3)39-25-19-17-24(18-20-25)38-26-21-22-28(27(33)23-26)40-30(32(35)37-8-4)16-14-12-10-6-2/h17-23,29-30H,5-16H2,1-4H3
InChIKey
PBDWYARFKKVZJK-UHFFFAOYSA-N
Compound name
ethyl 2-[4-[3-chloro-4-(1-ethoxy-1-oxooctan-2-yl)oxyphenoxy]phenoxy]octanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

576.2854 Da
Monoisotopic Mass

10.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 577.29268 243.5
[M+Na]+ 599.27462 244.3
[M-H]- 575.27812 247.7
[M+NH4]+ 594.31922 247.6
[M+K]+ 615.24856 240.7
[M+H-H2O]+ 559.28266 233.4
[M+HCOO]- 621.28360 255.1
[M+CH3COO]- 635.29925 255.8
[M+Na-2H]- 597.26007 235.6
[M]+ 576.28485 258.4
[M]- 576.28595 258.4
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.