CID 74734

Dibenzyl azelate

Structural Information

Molecular Formula
C23H28O4
SMILES
C1=CC=C(C=C1)COC(=O)CCCCCCCC(=O)OCC2=CC=CC=C2
InChI
InChI=1S/C23H28O4/c24-22(26-18-20-12-6-4-7-13-20)16-10-2-1-3-11-17-23(25)27-19-21-14-8-5-9-15-21/h4-9,12-15H,1-3,10-11,16-19H2
InChIKey
AEPUKSBIJZXFCI-UHFFFAOYSA-N
Compound name
dibenzyl nonanedioate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

149
Patents

368.19876 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 369.206036 193.3
[M+Na]+ 391.187978 195.7
[M-H]- 367.191484 198.0
[M+NH4]+ 386.232583 204.6
[M+K]+ 407.161918 191.8
[M+H-H2O]+ 351.196020 183.5
[M+HCOO]- 413.196961 213.7
[M+CH3COO]- 427.212611 215.5
[M+Na-2H]- 389.173426 193.9
[M]+ 368.19821142 198.2
[M]- 368.19930858 198.2
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