CID 114448

13052-09-0

Structural Information

Molecular Formula
C24H46O6
SMILES
CCCCC(CC)C(=O)OOC(C)(C)CCC(C)(C)OOC(=O)C(CC)CCCC
InChI
InChI=1S/C24H46O6/c1-9-13-15-19(11-3)21(25)27-29-23(5,6)17-18-24(7,8)30-28-22(26)20(12-4)16-14-10-2/h19-20H,9-18H2,1-8H3
InChIKey
JUIBLDFFVYKUAC-UHFFFAOYSA-N
Compound name
[5-(2-ethylhexanoylperoxy)-2,5-dimethylhexan-2-yl] 2-ethylhexaneperoxoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

11597
Patents

430.32944 Da
Monoisotopic Mass

7.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 431.336716 208.3
[M+Na]+ 453.318658 215.5
[M-H]- 429.322164 206.5
[M+NH4]+ 448.363263 218.3
[M+K]+ 469.292598 215.4
[M+H-H2O]+ 413.326700 208.5
[M+HCOO]- 475.327641 216.2
[M+CH3COO]- 489.343291 233.2
[M+Na-2H]- 451.304106 199.6
[M]+ 430.32889142 213.5
[M]- 430.32998858 213.5
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