CID 61022

108-63-4

Structural Information

Molecular Formula
C22H42O4
SMILES
CCCCCCC(C)OC(=O)CCCCC(=O)OC(C)CCCCCC
InChI
InChI=1S/C22H42O4/c1-5-7-9-11-15-19(3)25-21(23)17-13-14-18-22(24)26-20(4)16-12-10-8-6-2/h19-20H,5-18H2,1-4H3
InChIKey
RTUMJAGKSDIHOW-UHFFFAOYSA-N
Compound name
dioctan-2-yl hexanedioate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

9
Patents

370.30832 Da
Monoisotopic Mass

7.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 371.31560 198.2
[M+Na]+ 393.29754 203.4
[M+NH4]+ 388.34214 212.0
[M+K]+ 409.27148 197.9
[M-H]- 369.30104 194.7
[M+Na-2H]- 391.28299 195.8
[M]+ 370.30777 197.4
[M]- 370.30887 197.4
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

patents stripe