CID 184512

Sophoraflavone a

Structural Information

Molecular Formula
C27H30O13
SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2C3=C(C=CC4=C3OC(=CC4=O)C5=CC=C(C=C5)O)O)CO)O)O)O)O)O
InChI
InChI=1S/C27H30O13/c1-10-19(32)21(34)23(36)27(37-10)40-26-22(35)20(33)17(9-28)39-25(26)18-14(30)7-6-13-15(31)8-16(38-24(13)18)11-2-4-12(29)5-3-11/h2-8,10,17,19-23,25-30,32-36H,9H2,1H3/t10-,17+,19-,20+,21+,22-,23+,25-,26+,27-/m0/s1
InChIKey
QWQINSCQRIBWBV-VEWXVMPQSA-N
Compound name
8-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]-7-hydroxy-2-(4-hydroxyphenyl)chromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

562.16864 Da
Monoisotopic Mass

-1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 563.17592 231.3
[M+Na]+ 585.15786 235.5
[M-H]- 561.16136 226.6
[M+NH4]+ 580.20246 232.8
[M+K]+ 601.13180 231.4
[M+H-H2O]+ 545.16590 223.1
[M+HCOO]- 607.16684 234.8
[M+CH3COO]- 621.18249 239.0
[M+Na-2H]- 583.14331 254.3
[M]+ 562.16809 241.9
[M]- 562.16919 241.9
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.