CID 44257392

Isosophoronol

Structural Information

Molecular Formula
C21H20O6
SMILES
CC1(C=CC2=C(O1)C=CC(=C2OC)C3COC4=CC(=CC(=C4C3=O)O)O)C
InChI
InChI=1S/C21H20O6/c1-21(2)7-6-13-16(27-21)5-4-12(20(13)25-3)14-10-26-17-9-11(22)8-15(23)18(17)19(14)24/h4-9,14,22-23H,10H2,1-3H3
InChIKey
OZWAYRPZCFAHRV-UHFFFAOYSA-N
Compound name
5,7-dihydroxy-3-(5-methoxy-2,2-dimethylchromen-6-yl)-2,3-dihydrochromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

368.12598 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 369.13326 185.7
[M+Na]+ 391.11520 195.3
[M-H]- 367.11870 193.7
[M+NH4]+ 386.15980 198.5
[M+K]+ 407.08914 193.7
[M+H-H2O]+ 351.12324 177.3
[M+HCOO]- 413.12418 198.8
[M+CH3COO]- 427.13983 196.3
[M+Na-2H]- 389.10065 190.3
[M]+ 368.12543 189.2
[M]- 368.12653 189.2
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.