CID 634141

Scandinone

Structural Information

Molecular Formula
C26H26O5
SMILES
CC(=CCC1=C2C(=C3C(=C1OC)C(=O)C(=CO3)C4=CC=C(C=C4)O)C=CC(O2)(C)C)C
InChI
InChI=1S/C26H26O5/c1-15(2)6-11-18-23-19(12-13-26(3,4)31-23)25-21(24(18)29-5)22(28)20(14-30-25)16-7-9-17(27)10-8-16/h6-10,12-14,27H,11H2,1-5H3
InChIKey
OUZCFMSJGDEXRT-UHFFFAOYSA-N
Compound name
3-(4-hydroxyphenyl)-5-methoxy-8,8-dimethyl-6-(3-methylbut-2-enyl)pyrano[2,3-h]chromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

713
Patents

418.178 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 419.18528 203.4
[M+Na]+ 441.16722 213.3
[M-H]- 417.17072 212.6
[M+NH4]+ 436.21182 214.9
[M+K]+ 457.14116 210.6
[M+H-H2O]+ 401.17526 194.0
[M+HCOO]- 463.17620 218.1
[M+CH3COO]- 477.19185 229.4
[M+Na-2H]- 439.15267 206.0
[M]+ 418.17745 210.0
[M]- 418.17855 210.0
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