CID 54263204

2-ethyl-2-(((3,5,5-trimethylhexanoyl)oxy)methyl)propane-1,3-diyl bis(3,5,5-trimethylhexanoate)

Structural Information

Molecular Formula
C33H62O6
SMILES
CCC(COC(=O)CC(C)CC(C)(C)C)(COC(=O)CC(C)CC(C)(C)C)COC(=O)CC(C)CC(C)(C)C
InChI
InChI=1S/C33H62O6/c1-14-33(21-37-27(34)15-24(2)18-30(5,6)7,22-38-28(35)16-25(3)19-31(8,9)10)23-39-29(36)17-26(4)20-32(11,12)13/h24-26H,14-23H2,1-13H3
InChIKey
REYKSYBQEAZBFA-UHFFFAOYSA-N
Compound name
2,2-bis(3,5,5-trimethylhexanoyloxymethyl)butyl 3,5,5-trimethylhexanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

4
Patents

554.45465 Da
Monoisotopic Mass

9.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 555.46193 231.0
[M+Na]+ 577.44387 237.9
[M-H]- 553.44737 235.2
[M+NH4]+ 572.48847 247.2
[M+K]+ 593.41781 244.6
[M+H-H2O]+ 537.45191 228.0
[M+HCOO]- 599.45285 233.6
[M+CH3COO]- 613.46850 257.3
[M+Na-2H]- 575.42932 221.6
[M]+ 554.45410 239.4
[M]- 554.45520 239.4
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