CID 71504318

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

Structural Information

Molecular Formula
C22H28O8
SMILES
C[C@@H]([C@H](C1=CC(=C(C(=C1)OC)OC)O)OC(=O)C2=CC(=C(C=C2)OC)OC)C(C)O
InChI
InChI=1S/C22H28O8/c1-12(13(2)23)20(15-9-16(24)21(29-6)19(11-15)28-5)30-22(25)14-7-8-17(26-3)18(10-14)27-4/h7-13,20,23-24H,1-6H3/t12-,13?,20-/m1/s1
InChIKey
KLHQBFOZYFBBCX-LWLHABHJSA-N
Compound name
[(1R,2R)-3-hydroxy-1-(3-hydroxy-4,5-dimethoxyphenyl)-2-methylbutyl] 3,4-dimethoxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

420.1784 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 421.18568 196.7
[M+Na]+ 443.16762 201.2
[M-H]- 419.17112 200.8
[M+NH4]+ 438.21222 205.3
[M+K]+ 459.14156 201.7
[M+H-H2O]+ 403.17566 188.2
[M+HCOO]- 465.17660 212.9
[M+CH3COO]- 479.19225 226.3
[M+Na-2H]- 441.15307 192.1
[M]+ 420.17785 205.1
[M]- 420.17895 205.1
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.