CID 203463

Brn 1900042

Structural Information

Molecular Formula
C66H66Cl6O18
SMILES
CC(C)(C(=O)OC1C(C(C(C(C1OC(=O)C(C)(C)OC2=CC=C(C=C2)Cl)OC(=O)C(C)(C)OC3=CC=C(C=C3)Cl)OC(=O)C(C)(C)OC4=CC=C(C=C4)Cl)OC(=O)C(C)(C)OC5=CC=C(C=C5)Cl)OC(=O)C(C)(C)OC6=CC=C(C=C6)Cl)OC7=CC=C(C=C7)Cl
InChI
InChI=1S/C66H66Cl6O18/c1-61(2,85-43-25-13-37(67)14-26-43)55(73)79-49-50(80-56(74)62(3,4)86-44-27-15-38(68)16-28-44)52(82-58(76)64(7,8)88-46-31-19-40(70)20-32-46)54(84-60(78)66(11,12)90-48-35-23-42(72)24-36-48)53(83-59(77)65(9,10)89-47-33-21-41(71)22-34-47)51(49)81-57(75)63(5,6)87-45-29-17-39(69)18-30-45/h13-36,49-54H,1-12H3
InChIKey
AJBMYARIGCYLQH-UHFFFAOYSA-N
Compound name
[2,3,4,5,6-pentakis[[2-(4-chlorophenoxy)-2-methylpropanoyl]oxy]cyclohexyl] 2-(4-chlorophenoxy)-2-methylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1356.238 Da
Monoisotopic Mass

17.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1357.2453 258.5
[M+Na]+ 1379.2272 262.9
[M+NH4]+ 1374.2718 262.3
[M+K]+ 1395.2012 267.4
[M-H]- 1355.2307 259.9
[M+Na-2H]- 1377.2127 279.3
[M]+ 1356.2375 261.0
[M]- 1356.2385 261.0
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.