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
2
Annotation Hits

0
References

77
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 281.9
[M+Na]+ 717.63672 286.1
[M-H]- 693.64022 267.8
[M+NH4]+ 712.68132 286.9
[M+K]+ 733.61066 292.0
[M+H-H2O]+ 677.64476 282.3
[M+HCOO]- 739.64570 275.9
[M+CH3COO]- 753.66135 284.0
[M+Na-2H]- 715.62217 263.5
[M]+ 694.64695 281.8
[M]- 694.64805 281.8
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