CID 54263204

Ec 613-848-7

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

2
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 248.0
[M+Na]+ 577.44387 252.8
[M+NH4]+ 572.48847 237.3
[M+K]+ 593.41781 258.5
[M-H]- 553.44737 223.5
[M+Na-2H]- 575.42932 240.4
[M]+ 554.45410 249.6
[M]- 554.45520 249.6
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