CID 53462009

3,5-dihydroxy-meodah

Structural Information

Molecular Formula
C22H30O7
SMILES
COC1=CC(=CC(=C1O)OC)CCC(CC(CCC2=CC(=C(C=C2)O)OC)O)O
InChI
InChI=1S/C22H30O7/c1-27-19-10-14(6-9-18(19)25)4-7-16(23)13-17(24)8-5-15-11-20(28-2)22(26)21(12-15)29-3/h6,9-12,16-17,23-26H,4-5,7-8,13H2,1-3H3
InChIKey
UEKHBUNMFZUBFK-UHFFFAOYSA-N
Compound name
1-(4-hydroxy-3,5-dimethoxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)heptane-3,5-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

406.19916 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 407.20644 197.2
[M+Na]+ 429.18838 201.2
[M-H]- 405.19188 198.3
[M+NH4]+ 424.23298 205.2
[M+K]+ 445.16232 198.6
[M+H-H2O]+ 389.19642 188.8
[M+HCOO]- 451.19736 211.9
[M+CH3COO]- 465.21301 219.1
[M+Na-2H]- 427.17383 193.6
[M]+ 406.19861 202.4
[M]- 406.19971 202.4
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.