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]+ 453.28468 213.4
[M+Na]+ 475.26662 215.6
[M-H]- 451.27012 215.2
[M+NH4]+ 470.31122 222.4
[M+K]+ 491.24056 215.3
[M+H-H2O]+ 435.27466 204.7
[M+HCOO]- 497.27560 230.4
[M+CH3COO]- 511.29125 236.9
[M+Na-2H]- 473.25207 206.9
[M]+ 452.27685 226.3
[M]- 452.27795 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.