CID 102060530

Hexanedioic acid, 2-[[[6-[2,2-bis[[(1-oxodecyl)oxy]methyl]butoxy]-1,6-dioxohexyl]oxy]methyl]-2-[[(1-oxooctyl)oxy]methyl]butyl 2,2-bis[[(1-oxooctyl)oxy]methyl]butyl ester

Structural Information

Molecular Formula
C74H132O18
SMILES
CCCCCCCCCC(=O)OCC(CC)(COC(=O)CCCCCCCCC)COC(=O)CCCCC(=O)OCC(CC)(COC(=O)CCCCCCC)COC(=O)CCCCC(=O)OCC(CC)(COC(=O)CCCCCCC)COC(=O)CCCCCCC
InChI
InChI=1S/C74H132O18/c1-9-17-22-27-29-34-39-48-66(78)87-56-73(15-7,57-88-67(79)49-40-35-30-28-23-18-10-2)60-90-69(81)51-42-44-53-71(83)92-62-74(16-8,58-86-65(77)47-38-33-26-21-13-5)61-91-70(82)52-43-41-50-68(80)89-59-72(14-6,54-84-63(75)45-36-31-24-19-11-3)55-85-64(76)46-37-32-25-20-12-4/h9-62H2,1-8H3
InChIKey
ZDXBLGIJUXMZHS-UHFFFAOYSA-N
Compound name
6-O-[2-[[6-[2,2-bis(decanoyloxymethyl)butoxy]-6-oxohexanoyl]oxymethyl]-2-(octanoyloxymethyl)butyl] 1-O-[2,2-bis(octanoyloxymethyl)butyl] hexanedioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1308.9414 Da
Monoisotopic Mass

20.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1309.9487 390.8
[M+Na]+ 1331.9306 386.4
[M+NH4]+ 1326.9752 404.4
[M+K]+ 1347.9046 394.4
[M-H]- 1307.9341 384.2
[M+Na-2H]- 1329.9161 383.7
[M]+ 1308.9409 392.0
[M]- 1308.9419 392.0
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.