CID 14728998

Lupinisoflavone m

Structural Information

Molecular Formula
C25H28O8
SMILES
CC(C)(C1CC2=C(O1)C=CC(=C2)C3=COC4=C(C3=O)C(=C(C(=C4)O)CC(C(C)(C)O)O)O)O
InChI
InChI=1S/C25H28O8/c1-24(2,30)19(27)9-14-16(26)10-18-21(22(14)28)23(29)15(11-32-18)12-5-6-17-13(7-12)8-20(33-17)25(3,4)31/h5-7,10-11,19-20,26-28,30-31H,8-9H2,1-4H3
InChIKey
IXEGNYHOJYAEHW-UHFFFAOYSA-N
Compound name
6-(2,3-dihydroxy-3-methylbutyl)-5,7-dihydroxy-3-[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

456.1784 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 457.18568 207.4
[M+Na]+ 479.16762 213.5
[M-H]- 455.17112 211.6
[M+NH4]+ 474.21222 214.1
[M+K]+ 495.14156 212.7
[M+H-H2O]+ 439.17566 202.1
[M+HCOO]- 501.17660 214.2
[M+CH3COO]- 515.19225 228.4
[M+Na-2H]- 477.15307 209.4
[M]+ 456.17785 211.6
[M]- 456.17895 211.6
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.