CID 120127

29089-67-6

Structural Information

Molecular Formula
C26H50O6
SMILES
CC(C)CCCCCC(=O)OOC(C)(C)CCC(C)(C)OOC(=O)CCCCCC(C)C
InChI
InChI=1S/C26H50O6/c1-21(2)15-11-9-13-17-23(27)29-31-25(5,6)19-20-26(7,8)32-30-24(28)18-14-10-12-16-22(3)4/h21-22H,9-20H2,1-8H3
InChIKey
YFCKFSHPDAWAAH-UHFFFAOYSA-N
Compound name
[2,5-dimethyl-5-(7-methyloctanoylperoxy)hexan-2-yl] 7-methyloctaneperoxoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

458.36075 Da
Monoisotopic Mass

8.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 459.368026 215.5
[M+Na]+ 481.349968 222.4
[M-H]- 457.353474 213.0
[M+NH4]+ 476.394573 225.5
[M+K]+ 497.323908 223.1
[M+H-H2O]+ 441.358010 215.5
[M+HCOO]- 503.358951 222.7
[M+CH3COO]- 517.374601 238.9
[M+Na-2H]- 479.335416 205.9
[M]+ 458.36020142 220.6
[M]- 458.36129858 220.6
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