CID 5495848

Calothwaitesixanthone

Structural Information

Molecular Formula
C23H22O5
SMILES
CC(=CCC1=C(C2=C(C=C1O)OC3=C(C2=O)C4=C(C=C3)OC(C=C4)(C)C)O)C
InChI
InChI=1S/C23H22O5/c1-12(2)5-6-13-15(24)11-18-20(21(13)25)22(26)19-14-9-10-23(3,4)28-16(14)7-8-17(19)27-18/h5,7-11,24-25H,6H2,1-4H3
InChIKey
HPCMZEMPMMZZPL-UHFFFAOYSA-N
Compound name
9,11-dihydroxy-3,3-dimethyl-10-(3-methylbut-2-enyl)pyrano[3,2-a]xanthen-12-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

2
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