CID 44257393

Lespedeol b

Structural Information

Molecular Formula
C25H26O6
SMILES
CC(=CCCC1(C=CC2=C(C3=C(C=C2O1)OCC(C3=O)C4=C(C=C(C=C4)O)O)O)C)C
InChI
InChI=1S/C25H26O6/c1-14(2)5-4-9-25(3)10-8-17-20(31-25)12-21-22(23(17)28)24(29)18(13-30-21)16-7-6-15(26)11-19(16)27/h5-8,10-12,18,26-28H,4,9,13H2,1-3H3
InChIKey
CSZKAJDXUNNJKV-UHFFFAOYSA-N
Compound name
7-(2,4-dihydroxyphenyl)-5-hydroxy-2-methyl-2-(4-methylpent-3-enyl)-7,8-dihydropyrano[3,2-g]chromen-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

422.17294 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 423.18022 203.3
[M+Na]+ 445.16216 210.5
[M-H]- 421.16566 209.0
[M+NH4]+ 440.20676 212.9
[M+K]+ 461.13610 207.6
[M+H-H2O]+ 405.17020 194.8
[M+HCOO]- 467.17114 212.5
[M+CH3COO]- 481.18679 225.6
[M+Na-2H]- 443.14761 204.2
[M]+ 422.17239 204.9
[M]- 422.17349 204.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.