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

1
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

patents stripe