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
3
Annotation Hits

0
References

6
Patents

554.45465 Da
Monoisotopic Mass

9.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 555.461926 231.0
[M+Na]+ 577.443868 237.9
[M-H]- 553.447374 235.2
[M+NH4]+ 572.488473 247.2
[M+K]+ 593.417808 244.6
[M+H-H2O]+ 537.451910 228.0
[M+HCOO]- 599.452851 233.6
[M+CH3COO]- 613.468501 257.3
[M+Na-2H]- 575.429316 221.6
[M]+ 554.45410142 239.4
[M]- 554.45519858 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