CID 131752589

1-(2h-1,3-benzodioxol-5-yl)-2-[2,6-dimethoxy-4-(prop-2-en-1-yl)phenoxy]propyl benzoate

Structural Information

Molecular Formula
C28H28O7
SMILES
CC(C(C1=CC2=C(C=C1)OCO2)OC(=O)C3=CC=CC=C3)OC4=C(C=C(C=C4OC)CC=C)OC
InChI
InChI=1S/C28H28O7/c1-5-9-19-14-24(30-3)27(25(15-19)31-4)34-18(2)26(35-28(29)20-10-7-6-8-11-20)21-12-13-22-23(16-21)33-17-32-22/h5-8,10-16,18,26H,1,9,17H2,2-4H3
InChIKey
RJWAIUBGAOQMRT-UHFFFAOYSA-N
Compound name
[1-(1,3-benzodioxol-5-yl)-2-(2,6-dimethoxy-4-prop-2-enylphenoxy)propyl] benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

476.1835 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 477.19078 216.9
[M+Na]+ 499.17272 221.0
[M-H]- 475.17622 228.2
[M+NH4]+ 494.21732 223.7
[M+K]+ 515.14666 220.9
[M+H-H2O]+ 459.18076 207.4
[M+HCOO]- 521.18170 233.2
[M+CH3COO]- 535.19735 237.7
[M+Na-2H]- 497.15817 214.5
[M]+ 476.18295 225.2
[M]- 476.18405 225.2
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.