CID 5495849

Calozeyloxanthone

Structural Information

Molecular Formula
C23H22O5
SMILES
CC1=C[C@@H]2[C@H](CC1)C(OC3=C2C4=C(C=C3)OC5=CC(=CC(=C5C4=O)O)O)(C)C
InChI
InChI=1S/C23H22O5/c1-11-4-5-14-13(8-11)19-17(28-23(14,2)3)7-6-16-21(19)22(26)20-15(25)9-12(24)10-18(20)27-16/h6-10,13-14,24-25H,4-5H2,1-3H3/t13-,14+/m1/s1
InChIKey
RBXROYGIOKBJIU-KGLIPLIRSA-N
Compound name
(4aS,14cR)-11,13-dihydroxy-2,5,5-trimethyl-3,4,4a,14c-tetrahydroisochromeno[4,3-a]xanthen-14-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

5
Patents

378.14673 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 379.15401 188.7
[M+Na]+ 401.13595 200.3
[M-H]- 377.13945 195.6
[M+NH4]+ 396.18055 203.3
[M+K]+ 417.10989 197.0
[M+H-H2O]+ 361.14399 179.4
[M+HCOO]- 423.14493 199.8
[M+CH3COO]- 437.16058 199.1
[M+Na-2H]- 399.12140 195.1
[M]+ 378.14618 192.8
[M]- 378.14728 192.8
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