CID 71381020

Dioctyldodecyl malate

Structural Information

Molecular Formula
C44H86O5
SMILES
CCCCCCCCCCC(CCCCCCCC)COC(=O)CC(C(=O)OCC(CCCCCCCC)CCCCCCCCCC)O
InChI
InChI=1S/C44H86O5/c1-5-9-13-17-21-23-27-31-34-40(33-29-25-19-15-11-7-3)38-48-43(46)37-42(45)44(47)49-39-41(35-30-26-20-16-12-8-4)36-32-28-24-22-18-14-10-6-2/h40-42,45H,5-39H2,1-4H3
InChIKey
OOCBIZIRIHNNGC-UHFFFAOYSA-N
Compound name
bis(2-octyldodecyl) 2-hydroxybutanedioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

76
Patents

694.6475 Da
Monoisotopic Mass

18.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 695.65478 287.3
[M+Na]+ 717.63672 286.9
[M+NH4]+ 712.68132 289.4
[M+K]+ 733.61066 288.2
[M-H]- 693.64022 272.3
[M+Na-2H]- 715.62217 284.0
[M]+ 694.64695 283.6
[M]- 694.64805 283.6
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