CID 162412

Phaseollinisoflavan

Structural Information

Molecular Formula
C20H20O4
SMILES
CC1(C=CC2=C(O1)C=CC(=C2O)[C@H]3CC4=C(C=C(C=C4)O)OC3)C
InChI
InChI=1S/C20H20O4/c1-20(2)8-7-16-17(24-20)6-5-15(19(16)22)13-9-12-3-4-14(21)10-18(12)23-11-13/h3-8,10,13,21-22H,9,11H2,1-2H3/t13-/m0/s1
InChIKey
UUJBHSNXZMGYBT-ZDUSSCGKSA-N
Compound name
6-[(3R)-7-hydroxy-3,4-dihydro-2H-chromen-3-yl]-2,2-dimethylchromen-5-ol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

5
References

13
Patents

324.13617 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 325.143446 176.2
[M+Na]+ 347.125388 184.7
[M-H]- 323.128894 183.7
[M+NH4]+ 342.169993 190.6
[M+K]+ 363.099328 182.1
[M+H-H2O]+ 307.133430 168.0
[M+HCOO]- 369.134371 189.4
[M+CH3COO]- 383.150021 186.8
[M+Na-2H]- 345.110836 182.1
[M]+ 324.13562142 176.2
[M]- 324.13671858 176.2
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