CID 14366844

Trimethylolpropane triethylhexanoate

Structural Information

Molecular Formula
C30H56O6
SMILES
CCCCC(CC)C(=O)OCC(CC)(COC(=O)C(CC)CCCC)COC(=O)C(CC)CCCC
InChI
InChI=1S/C30H56O6/c1-8-15-18-24(11-4)27(31)34-21-30(14-7,22-35-28(32)25(12-5)19-16-9-2)23-36-29(33)26(13-6)20-17-10-3/h24-26H,8-23H2,1-7H3
InChIKey
QOOJEEZYYXGPAO-UHFFFAOYSA-N
Compound name
2,2-bis(2-ethylhexanoyloxymethyl)butyl 2-ethylhexanoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

2736
Patents

512.4077 Da
Monoisotopic Mass

9.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 513.41498 231.0
[M+Na]+ 535.39692 239.0
[M-H]- 511.40042 228.2
[M+NH4]+ 530.44152 242.9
[M+K]+ 551.37086 240.6
[M+H-H2O]+ 495.40496 233.4
[M+HCOO]- 557.40590 231.7
[M+CH3COO]- 571.42155 249.9
[M+Na-2H]- 533.38237 220.8
[M]+ 512.40715 234.3
[M]- 512.40825 234.3
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