CID 71597828

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

Structural Information

Molecular Formula
C20H22O7
SMILES
C[C@H](C(C)O)C(C1=CC(=C(C=C1)O)OC)OC(=O)C2=CC3=C(C=C2)OCO3
InChI
InChI=1S/C20H22O7/c1-11(12(2)21)19(13-4-6-15(22)17(8-13)24-3)27-20(23)14-5-7-16-18(9-14)26-10-25-16/h4-9,11-12,19,21-22H,10H2,1-3H3/t11-,12?,19?/m1/s1
InChIKey
UZPAQQKUESDTHD-KMXRQWDNSA-N
Compound name
[(2R)-3-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-2-methylbutyl] 1,3-benzodioxole-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

374.13657 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 375.143846 187.1
[M+Na]+ 397.125788 191.5
[M-H]- 373.129294 193.3
[M+NH4]+ 392.170393 197.4
[M+K]+ 413.099728 192.6
[M+H-H2O]+ 357.133830 180.4
[M+HCOO]- 419.134771 201.1
[M+CH3COO]- 433.150421 214.3
[M+Na-2H]- 395.111236 185.9
[M]+ 374.13602142 192.1
[M]- 374.13711858 192.1
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.