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]+ 351.122696 181.4
[M+Na]+ 373.104638 192.8
[M-H]- 349.108144 191.2
[M+NH4]+ 368.149243 195.6
[M+K]+ 389.078578 190.9
[M+H-H2O]+ 333.112680 172.5
[M+HCOO]- 395.113621 198.8
[M+CH3COO]- 409.129271 193.5
[M+Na-2H]- 371.090086 188.5
[M]+ 350.11487142 187.4
[M]- 350.11596858 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.