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]+ 375.14385 187.1
[M+Na]+ 397.12579 191.5
[M-H]- 373.12929 193.3
[M+NH4]+ 392.17039 197.4
[M+K]+ 413.09973 192.6
[M+H-H2O]+ 357.13383 180.4
[M+HCOO]- 419.13477 201.1
[M+CH3COO]- 433.15042 214.3
[M+Na-2H]- 395.11124 185.9
[M]+ 374.13602 192.1
[M]- 374.13712 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.