CID 8043

Decyl octyl adipate

Structural Information

Molecular Formula
C24H46O4
SMILES
CCCCCCCCCCOC(=O)CCCCC(=O)OCCCCCCCC
InChI
InChI=1S/C24H46O4/c1-3-5-7-9-11-12-14-18-22-28-24(26)20-16-15-19-23(25)27-21-17-13-10-8-6-4-2/h3-22H2,1-2H3
InChIKey
NWSGBTCJMJADLE-UHFFFAOYSA-N
Compound name
6-O-decyl 1-O-octyl hexanedioate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

2262
Patents

398.3396 Da
Monoisotopic Mass

8.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 399.34688 210.7
[M+Na]+ 421.32882 210.6
[M-H]- 397.33232 207.7
[M+NH4]+ 416.37342 214.7
[M+K]+ 437.30276 207.4
[M+H-H2O]+ 381.33686 202.6
[M+HCOO]- 443.33780 222.9
[M+CH3COO]- 457.35345 227.1
[M+Na-2H]- 419.31427 205.8
[M]+ 398.33905 221.8
[M]- 398.34015 221.8
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