CID 509270

Demethylcalabaxanthone

Structural Information

Molecular Formula
C23H22O5
SMILES
CC(=CCC1=C(C=CC2=C1C(=O)C3=C(C4=C(C=C3O2)OC(C=C4)(C)C)O)O)C
InChI
InChI=1S/C23H22O5/c1-12(2)5-6-13-15(24)7-8-16-19(13)22(26)20-18(27-16)11-17-14(21(20)25)9-10-23(3,4)28-17/h5,7-11,24-25H,6H2,1-4H3
InChIKey
SDKLJUCURHMDBQ-UHFFFAOYSA-N
Compound name
5,8-dihydroxy-2,2-dimethyl-7-(3-methylbut-2-enyl)pyrano[3,2-b]xanthen-6-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

2
References

58
Patents

378.14673 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 379.15401 190.4
[M+Na]+ 401.13595 202.0
[M-H]- 377.13945 196.7
[M+NH4]+ 396.18055 204.2
[M+K]+ 417.10989 198.9
[M+H-H2O]+ 361.14399 182.3
[M+HCOO]- 423.14493 204.2
[M+CH3COO]- 437.16058 201.2
[M+Na-2H]- 399.12140 195.7
[M]+ 378.14618 197.0
[M]- 378.14728 197.0
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