CID 14849120

Dioctyldodecyl sebacate

Structural Information

Molecular Formula
C50H98O4
SMILES
CCCCCCCCCCC(CCCCCCCC)COC(=O)CCCCCCCCC(=O)OCC(CCCCCCCC)CCCCCCCCCC
InChI
InChI=1S/C50H98O4/c1-5-9-13-17-21-23-29-35-41-47(39-33-27-19-15-11-7-3)45-53-49(51)43-37-31-25-26-32-38-44-50(52)54-46-48(40-34-28-20-16-12-8-4)42-36-30-24-22-18-14-10-6-2/h47-48H,5-46H2,1-4H3
InChIKey
VOKLGPGMRNGCOO-UHFFFAOYSA-N
Compound name
bis(2-octyldodecyl) decanedioate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

80
Patents

762.7465 Da
Monoisotopic Mass

22.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 763.75378 300.5
[M+Na]+ 785.73572 304.7
[M-H]- 761.73922 282.4
[M+NH4]+ 780.78032 305.4
[M+K]+ 801.70966 312.6
[M+H-H2O]+ 745.74376 300.8
[M+HCOO]- 807.74470 296.3
[M+CH3COO]- 821.76035 299.9
[M+Na-2H]- 783.72117 280.2
[M]+ 762.74595 301.4
[M]- 762.74705 301.4
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