CID 3068948

84006-64-4

Structural Information

Molecular Formula
C20H30O7
SMILES
CCCCCC(=O)OC(C)C(C)OC(=O)C1=CC(=C(C(=C1)OC)OC)OC
InChI
InChI=1S/C20H30O7/c1-7-8-9-10-18(21)26-13(2)14(3)27-20(22)15-11-16(23-4)19(25-6)17(12-15)24-5/h11-14H,7-10H2,1-6H3
InChIKey
HSGVVCNYPHWWGD-UHFFFAOYSA-N
Compound name
3-hexanoyloxybutan-2-yl 3,4,5-trimethoxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

382.19916 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 383.206436 190.2
[M+Na]+ 405.188378 194.6
[M-H]- 381.191884 193.1
[M+NH4]+ 400.232983 202.1
[M+K]+ 421.162318 195.4
[M+H-H2O]+ 365.196420 182.5
[M+HCOO]- 427.197361 209.0
[M+CH3COO]- 441.213011 222.5
[M+Na-2H]- 403.173826 186.3
[M]+ 382.19861142 201.4
[M]- 382.19970858 201.4
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.