CID 91713297

Bqrqbbubzfjjad-uhfffaoysa-n

Structural Information

Molecular Formula
C28H54O4
SMILES
CCCCCCCCCCCCCCOC(=O)CCCCC(=O)OCC(CC)CCCC
InChI
InChI=1S/C28H54O4/c1-4-7-9-10-11-12-13-14-15-16-17-20-24-31-27(29)22-18-19-23-28(30)32-25-26(6-3)21-8-5-2/h26H,4-25H2,1-3H3
InChIKey
BQRQBBUBZFJJAD-UHFFFAOYSA-N
Compound name
6-O-(2-ethylhexyl) 1-O-tetradecyl hexanedioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

454.40222 Da
Monoisotopic Mass

10.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 455.409496 226.6
[M+Na]+ 477.391438 234.1
[M-H]- 453.394944 215.3
[M+NH4]+ 472.436043 230.4
[M+K]+ 493.365378 232.4
[M+H-H2O]+ 437.399480 220.3
[M+HCOO]- 499.400421 233.2
[M+CH3COO]- 513.416071 239.4
[M+Na-2H]- 475.376886 220.8
[M]+ 454.40167142 228.0
[M]- 454.40276858 228.0
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

No patent data available for this compound.