CID 170648

Octanedioic acid, 1,8-bis(phenylmethyl) ester

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

9
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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.