CID 14728999

Lupinisoflavone n

Structural Information

Molecular Formula
C25H28O9
SMILES
CC(C)(C1CC2=C(O1)C=CC(=C2O)C3=COC4=C(C3=O)C(=C(C(=C4)O)CC(C(C)(C)O)O)O)O
InChI
InChI=1S/C25H28O9/c1-24(2,31)18(27)7-12-15(26)9-17-20(22(12)29)23(30)14(10-33-17)11-5-6-16-13(21(11)28)8-19(34-16)25(3,4)32/h5-6,9-10,18-19,26-29,31-32H,7-8H2,1-4H3
InChIKey
VWJDUNSQXRTRSD-UHFFFAOYSA-N
Compound name
6-(2,3-dihydroxy-3-methylbutyl)-5,7-dihydroxy-3-[4-hydroxy-2-(2-hydroxypropan-2-yl)-2,3-dihydro-1-benzofuran-5-yl]chromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

472.17334 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 473.18062 210.3
[M+Na]+ 495.16256 216.3
[M-H]- 471.16606 213.5
[M+NH4]+ 490.20716 215.8
[M+K]+ 511.13650 216.0
[M+H-H2O]+ 455.17060 205.2
[M+HCOO]- 517.17154 215.6
[M+CH3COO]- 531.18719 230.7
[M+Na-2H]- 493.14801 211.8
[M]+ 472.17279 214.7
[M]- 472.17389 214.7
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.