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]+ 383.20644 190.2
[M+Na]+ 405.18838 194.6
[M-H]- 381.19188 193.1
[M+NH4]+ 400.23298 202.1
[M+K]+ 421.16232 195.4
[M+H-H2O]+ 365.19642 182.5
[M+HCOO]- 427.19736 209.0
[M+CH3COO]- 441.21301 222.5
[M+Na-2H]- 403.17383 186.3
[M]+ 382.19861 201.4
[M]- 382.19971 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.