CID 3020369

Bis(2-octyldodecyl) adipate

Structural Information

Molecular Formula
C46H90O4
SMILES
CCCCCCCCCCC(CCCCCCCC)COC(=O)CCCCC(=O)OCC(CCCCCCCC)CCCCCCCCCC
InChI
InChI=1S/C46H90O4/c1-5-9-13-17-21-23-27-31-37-43(35-29-25-19-15-11-7-3)41-49-45(47)39-33-34-40-46(48)50-42-44(36-30-26-20-16-12-8-4)38-32-28-24-22-18-14-10-6-2/h43-44H,5-42H2,1-4H3
InChIKey
WLFITRMCTPBSQS-UHFFFAOYSA-N
Compound name
bis(2-octyldodecyl) hexanedioate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

153
Patents

706.6839 Da
Monoisotopic Mass

19.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 707.69118 287.8
[M+Na]+ 729.67312 292.7
[M-H]- 705.67662 271.2
[M+NH4]+ 724.71772 292.7
[M+K]+ 745.64706 298.9
[M+H-H2O]+ 689.68116 288.5
[M+HCOO]- 751.68210 285.1
[M+CH3COO]- 765.69775 289.5
[M+Na-2H]- 727.65857 269.0
[M]+ 706.68335 288.6
[M]- 706.68445 288.6
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