CID 3978441

Dihydroclusin

Structural Information

Molecular Formula
C22H28O7
SMILES
COC1=CC(=CC(=C1OC)OC)CC(CO)C(CC2=CC3=C(C=C2)OCO3)CO
InChI
InChI=1S/C22H28O7/c1-25-20-9-15(10-21(26-2)22(20)27-3)7-17(12-24)16(11-23)6-14-4-5-18-19(8-14)29-13-28-18/h4-5,8-10,16-17,23-24H,6-7,11-13H2,1-3H3
InChIKey
FDHFWHRGVDRJIK-UHFFFAOYSA-N
Compound name
2-(1,3-benzodioxol-5-ylmethyl)-3-[(3,4,5-trimethoxyphenyl)methyl]butane-1,4-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

404.1835 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 405.19078 197.3
[M+Na]+ 427.17272 201.9
[M-H]- 403.17622 203.2
[M+NH4]+ 422.21732 206.7
[M+K]+ 443.14666 202.0
[M+H-H2O]+ 387.18076 189.9
[M+HCOO]- 449.18170 212.3
[M+CH3COO]- 463.19735 220.6
[M+Na-2H]- 425.15817 196.6
[M]+ 404.18295 205.2
[M]- 404.18405 205.2
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

patents stripe