CID 87804

Dicyclohexyl azelate

Structural Information

Molecular Formula
C21H36O4
SMILES
C1CCC(CC1)OC(=O)CCCCCCCC(=O)OC2CCCCC2
InChI
InChI=1S/C21H36O4/c22-20(24-18-12-6-4-7-13-18)16-10-2-1-3-11-17-21(23)25-19-14-8-5-9-15-19/h18-19H,1-17H2
InChIKey
WDBJAELSRFRZAG-UHFFFAOYSA-N
Compound name
dicyclohexyl nonanedioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

291
Patents

352.26135 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 353.268626 191.5
[M+Na]+ 375.250568 188.6
[M-H]- 351.254074 194.1
[M+NH4]+ 370.295173 202.9
[M+K]+ 391.224508 186.4
[M+H-H2O]+ 335.258610 182.5
[M+HCOO]- 397.259551 203.9
[M+CH3COO]- 411.275201 212.0
[M+Na-2H]- 373.236016 187.4
[M]+ 352.26080142 187.2
[M]- 352.26189858 187.2
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