CID 44257531

Puerarol

Structural Information

Molecular Formula
C25H24O5
SMILES
CC(=CCC/C(=C/CC1=CC2=C(C=C1O)OC(=O)C3=C2OC4=C3C=CC(=C4)O)/C)C
InChI
InChI=1S/C25H24O5/c1-14(2)5-4-6-15(3)7-8-16-11-19-22(13-20(16)27)30-25(28)23-18-10-9-17(26)12-21(18)29-24(19)23/h5,7,9-13,26-27H,4,6,8H2,1-3H3/b15-7+
InChIKey
CGMGCGYLRFAMQF-VIZOYTHASA-N
Compound name
2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,9-dihydroxy-[1]benzofuro[3,2-c]chromen-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

404.16238 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 405.16966 199.9
[M+Na]+ 427.15160 210.4
[M-H]- 403.15510 206.1
[M+NH4]+ 422.19620 212.3
[M+K]+ 443.12554 205.9
[M+H-H2O]+ 387.15964 193.1
[M+HCOO]- 449.16058 216.0
[M+CH3COO]- 463.17623 223.6
[M+Na-2H]- 425.13705 201.5
[M]+ 404.16183 208.6
[M]- 404.16293 208.6
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.