CID 8790

Dibenzyl sebacate

Structural Information

Molecular Formula
C24H30O4
SMILES
C1=CC=C(C=C1)COC(=O)CCCCCCCCC(=O)OCC2=CC=CC=C2
InChI
InChI=1S/C24H30O4/c25-23(27-19-21-13-7-5-8-14-21)17-11-3-1-2-4-12-18-24(26)28-20-22-15-9-6-10-16-22/h5-10,13-16H,1-4,11-12,17-20H2
InChIKey
DVLXEVMGHXWBOZ-UHFFFAOYSA-N
Compound name
dibenzyl decanedioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

916
Patents

382.21442 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 383.22170 197.9
[M+Na]+ 405.20364 199.7
[M-H]- 381.20714 202.3
[M+NH4]+ 400.24824 208.5
[M+K]+ 421.17758 195.6
[M+H-H2O]+ 365.21168 187.9
[M+HCOO]- 427.21262 217.9
[M+CH3COO]- 441.22827 218.5
[M+Na-2H]- 403.18909 197.9
[M]+ 382.21387 203.1
[M]- 382.21497 203.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe