CID 15596286

4'-o-methylderrone

Structural Information

Molecular Formula
C21H18O5
SMILES
CC1(C=CC2=C(O1)C=C(C3=C2OC=C(C3=O)C4=CC=C(C=C4)OC)O)C
InChI
InChI=1S/C21H18O5/c1-21(2)9-8-14-17(26-21)10-16(22)18-19(23)15(11-25-20(14)18)12-4-6-13(24-3)7-5-12/h4-11,22H,1-3H3
InChIKey
TYGQXJXSHGOEKP-UHFFFAOYSA-N
Compound name
5-hydroxy-3-(4-methoxyphenyl)-8,8-dimethylpyrano[2,3-h]chromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

350.11542 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 351.12270 181.4
[M+Na]+ 373.10464 192.8
[M-H]- 349.10814 191.2
[M+NH4]+ 368.14924 195.6
[M+K]+ 389.07858 190.9
[M+H-H2O]+ 333.11268 172.5
[M+HCOO]- 395.11362 198.8
[M+CH3COO]- 409.12927 193.5
[M+Na-2H]- 371.09009 188.5
[M]+ 350.11487 187.4
[M]- 350.11597 187.4
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

No patent data available for this compound.