CID 170648

Einecs 255-811-4

Structural Information

Molecular Formula
C22H26O4
SMILES
C1=CC=C(C=C1)COC(=O)CCCCCCC(=O)OCC2=CC=CC=C2
InChI
InChI=1S/C22H26O4/c23-21(25-17-19-11-5-3-6-12-19)15-9-1-2-10-16-22(24)26-18-20-13-7-4-8-14-20/h3-8,11-14H,1-2,9-10,15-18H2
InChIKey
KWYCNDSIQMBOIS-UHFFFAOYSA-N
Compound name
dibenzyl octanedioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

354.1831 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 355.19038 188.7
[M+Na]+ 377.17232 191.5
[M-H]- 353.17582 193.6
[M+NH4]+ 372.21692 200.6
[M+K]+ 393.14626 187.9
[M+H-H2O]+ 337.18036 179.2
[M+HCOO]- 399.18130 209.5
[M+CH3COO]- 413.19695 212.6
[M+Na-2H]- 375.15777 189.9
[M]+ 354.18255 193.3
[M]- 354.18365 193.3
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