CID 476858

Chembl91531

Structural Information

Molecular Formula
C20H26O4
SMILES
C[C@@H](CC1=CC(=C(C=C1)O)O)[C@H](C)CC2=CC(=C(C=C2)OC)OC
InChI
InChI=1S/C20H26O4/c1-13(9-15-5-7-17(21)18(22)11-15)14(2)10-16-6-8-19(23-3)20(12-16)24-4/h5-8,11-14,21-22H,9-10H2,1-4H3/t13-,14+/m0/s1
InChIKey
ICZUIJGVBIFLAX-UONOGXRCSA-N
Compound name
4-[(2S,3R)-4-(3,4-dimethoxyphenyl)-2,3-dimethylbutyl]benzene-1,2-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

330.1831 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.19038 180.0
[M+Na]+ 353.17232 185.8
[M-H]- 329.17582 184.1
[M+NH4]+ 348.21692 192.8
[M+K]+ 369.14626 182.6
[M+H-H2O]+ 313.18036 172.3
[M+HCOO]- 375.18130 198.1
[M+CH3COO]- 389.19695 209.7
[M+Na-2H]- 351.15777 178.7
[M]+ 330.18255 183.5
[M]- 330.18365 183.5
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.