CID 3068950

84006-69-9

Structural Information

Molecular Formula
C25H40O7
SMILES
CCCCCCCCCCC(=O)OC(C)C(C)OC(=O)C1=CC(=C(C(=C1)OC)OC)OC
InChI
InChI=1S/C25H40O7/c1-7-8-9-10-11-12-13-14-15-23(26)31-18(2)19(3)32-25(27)20-16-21(28-4)24(30-6)22(17-20)29-5/h16-19H,7-15H2,1-6H3
InChIKey
MTZNTUPAMSZQGK-UHFFFAOYSA-N
Compound name
3-undecanoyloxybutan-2-yl 3,4,5-trimethoxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

452.2774 Da
Monoisotopic Mass

7.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 453.284676 213.4
[M+Na]+ 475.266618 215.6
[M-H]- 451.270124 215.2
[M+NH4]+ 470.311223 222.4
[M+K]+ 491.240558 215.3
[M+H-H2O]+ 435.274660 204.7
[M+HCOO]- 497.275601 230.4
[M+CH3COO]- 511.291251 236.9
[M+Na-2H]- 473.252066 206.9
[M]+ 452.27685142 226.3
[M]- 452.27794858 226.3
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

No patent data available for this compound.