CID 71597398

[(2r)-3-hydroxy-1-(3-hydroxy-4,5-dimethoxy-phenyl)-2-methyl-butyl] 1,3-benzodioxole-5-carboxylate

Structural Information

Molecular Formula
C21H24O8
SMILES
C[C@H](C(C)O)C(C1=CC(=C(C(=C1)OC)OC)O)OC(=O)C2=CC3=C(C=C2)OCO3
InChI
InChI=1S/C21H24O8/c1-11(12(2)22)19(14-7-15(23)20(26-4)18(9-14)25-3)29-21(24)13-5-6-16-17(8-13)28-10-27-16/h5-9,11-12,19,22-23H,10H2,1-4H3/t11-,12?,19?/m1/s1
InChIKey
CILCMMZUKXPARK-KMXRQWDNSA-N
Compound name
[(2R)-3-hydroxy-1-(3-hydroxy-4,5-dimethoxyphenyl)-2-methylbutyl] 1,3-benzodioxole-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

404.14713 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 405.15441 193.8
[M+Na]+ 427.13635 198.3
[M-H]- 403.13985 200.2
[M+NH4]+ 422.18095 203.0
[M+K]+ 443.11029 200.1
[M+H-H2O]+ 387.14439 187.0
[M+HCOO]- 449.14533 207.6
[M+CH3COO]- 463.16098 220.9
[M+Na-2H]- 425.12180 191.8
[M]+ 404.14658 201.0
[M]- 404.14768 201.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.