CID 5494868

Sotetsuflavone

Structural Information

Molecular Formula
C31H20O10
SMILES
COC1=C(C2=C(C(=C1)O)C(=O)C=C(O2)C3=CC=C(C=C3)O)C4=C(C=CC(=C4)C5=CC(=O)C6=C(C=C(C=C6O5)O)O)O
InChI
InChI=1S/C31H20O10/c1-39-26-13-23(38)30-22(37)12-24(14-2-5-16(32)6-3-14)41-31(30)28(26)18-8-15(4-7-19(18)34)25-11-21(36)29-20(35)9-17(33)10-27(29)40-25/h2-13,32-35,38H,1H3
InChIKey
OIFVLHZEBAXHPM-UHFFFAOYSA-N
Compound name
8-[5-(5,7-dihydroxy-4-oxochromen-2-yl)-2-hydroxyphenyl]-5-hydroxy-2-(4-hydroxyphenyl)-7-methoxychromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

36
Patents

552.10565 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 553.11293 234.8
[M+Na]+ 575.09487 245.0
[M-H]- 551.09837 246.7
[M+NH4]+ 570.13947 234.8
[M+K]+ 591.06881 244.4
[M+H-H2O]+ 535.10291 221.2
[M+HCOO]- 597.10385 247.0
[M+CH3COO]- 611.11950 241.8
[M+Na-2H]- 573.08032 235.9
[M]+ 552.10510 242.3
[M]- 552.10620 242.3
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.