CID 203462

Brn 1899866

Structural Information

Molecular Formula
C45H48Cl4O12
SMILES
CC(C)(C(=O)OCC(COC(=O)C(C)(C)OC1=CC=C(C=C1)Cl)(COC(=O)C(C)(C)OC2=CC=C(C=C2)Cl)COC(=O)C(C)(C)OC3=CC=C(C=C3)Cl)OC4=CC=C(C=C4)Cl
InChI
InChI=1S/C45H48Cl4O12/c1-41(2,58-33-17-9-29(46)10-18-33)37(50)54-25-45(26-55-38(51)42(3,4)59-34-19-11-30(47)12-20-34,27-56-39(52)43(5,6)60-35-21-13-31(48)14-22-35)28-57-40(53)44(7,8)61-36-23-15-32(49)16-24-36/h9-24H,25-28H2,1-8H3
InChIKey
NEJADYBPPRUFBE-UHFFFAOYSA-N
Compound name
[3-[2-(4-chlorophenoxy)-2-methylpropanoyl]oxy-2,2-bis[[2-(4-chlorophenoxy)-2-methylpropanoyl]oxymethyl]propyl] 2-(4-chlorophenoxy)-2-methylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

920.19 Da
Monoisotopic Mass

11.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 921.19728 274.1
[M+Na]+ 943.17922 272.6
[M-H]- 919.18272 283.1
[M+NH4]+ 938.22382 266.3
[M+K]+ 959.15316 276.5
[M+H-H2O]+ 903.18726 264.5
[M+HCOO]- 965.18820 264.5
[M+CH3COO]- 979.20385 296.9
[M+Na-2H]- 941.16467 276.0
[M]+ 920.18945 292.7
[M]- 920.19055 292.7
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.