CID 3020598

Bis(2-(2-butoxyethoxy)ethyl) dodecanedioate

Structural Information

Molecular Formula
C28H54O8
SMILES
CCCCOCCOCCOC(=O)CCCCCCCCCCC(=O)OCCOCCOCCCC
InChI
InChI=1S/C28H54O8/c1-3-5-17-31-19-21-33-23-25-35-27(29)15-13-11-9-7-8-10-12-14-16-28(30)36-26-24-34-22-20-32-18-6-4-2/h3-26H2,1-2H3
InChIKey
MNXUDVUBHYBLQH-UHFFFAOYSA-N
Compound name
bis[2-(2-butoxyethoxy)ethyl] dodecanedioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

518.3819 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 519.389176 238.5
[M+Na]+ 541.371118 243.3
[M-H]- 517.374624 228.2
[M+NH4]+ 536.415723 243.6
[M+K]+ 557.345058 240.7
[M+H-H2O]+ 501.379160 240.7
[M+HCOO]- 563.380101 247.5
[M+CH3COO]- 577.395751 245.7
[M+Na-2H]- 539.356566 224.4
[M]+ 518.38135142 240.0
[M]- 518.38244858 240.0
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

patents stripe