CID 5317742

Glyceollin iv

Structural Information

Molecular Formula
C21H22O5
SMILES
CC(=CCC1=CC2=C(C=C1OC)OCC3(C2OC4=C3C=CC(=C4)O)O)C
InChI
InChI=1S/C21H22O5/c1-12(2)4-5-13-8-15-18(10-17(13)24-3)25-11-21(23)16-7-6-14(22)9-19(16)26-20(15)21/h4,6-10,20,22-23H,5,11H2,1-3H3
InChIKey
WOKIXZBYDPTMJD-UHFFFAOYSA-N
Compound name
3-methoxy-2-(3-methylbut-2-enyl)-6,11a-dihydro-[1]benzofuro[3,2-c]chromene-6a,9-diol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

9
Patents

354.14673 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 355.15401 182.9
[M+Na]+ 377.13595 195.4
[M+NH4]+ 372.18055 191.9
[M+K]+ 393.10989 189.4
[M-H]- 353.13945 187.2
[M+Na-2H]- 375.12140 184.6
[M]+ 354.14618 186.1
[M]- 354.14728 186.1
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

patents stripe