CID 5318980

Icaritin

Structural Information

Molecular Formula
C21H20O6
SMILES
CC(=CCC1=C2C(=C(C=C1O)O)C(=O)C(=C(O2)C3=CC=C(C=C3)OC)O)C
InChI
InChI=1S/C21H20O6/c1-11(2)4-9-14-15(22)10-16(23)17-18(24)19(25)20(27-21(14)17)12-5-7-13(26-3)8-6-12/h4-8,10,22-23,25H,9H2,1-3H3
InChIKey
TUUXBSASAQJECY-UHFFFAOYSA-N
Compound name
3,5,7-trihydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)chromen-4-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

250
References

895
Patents

368.12598 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 369.13326 186.3
[M+Na]+ 391.11520 200.9
[M+NH4]+ 386.15980 191.7
[M+K]+ 407.08914 195.3
[M-H]- 367.11870 190.0
[M+Na-2H]- 389.10065 190.4
[M]+ 368.12543 189.4
[M]- 368.12653 189.4
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

patents stripe