CID 14057036

Toxicarolisoflavone

Structural Information

Molecular Formula
C23H22O7
SMILES
CC1(C=CC2=C(O1)C=C(C3=C2OC=C(C3=O)C4=CC(=C(C=C4OC)OC)OC)O)C
InChI
InChI=1S/C23H22O7/c1-23(2)7-6-12-17(30-23)9-15(24)20-21(25)14(11-29-22(12)20)13-8-18(27-4)19(28-5)10-16(13)26-3/h6-11,24H,1-5H3
InChIKey
WNIRAQXHOVJVDB-UHFFFAOYSA-N
Compound name
5-hydroxy-8,8-dimethyl-3-(2,4,5-trimethoxyphenyl)pyrano[2,3-h]chromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

410.13657 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 411.14385 196.5
[M+Na]+ 433.12579 207.9
[M-H]- 409.12929 206.5
[M+NH4]+ 428.17039 208.4
[M+K]+ 449.09973 207.7
[M+H-H2O]+ 393.13383 187.0
[M+HCOO]- 455.13477 213.2
[M+CH3COO]- 469.15042 227.0
[M+Na-2H]- 431.11124 201.6
[M]+ 410.13602 206.8
[M]- 410.13712 206.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.