CID 503273

Chembl297034

Structural Information

Molecular Formula
C18H18O4
SMILES
CC1=C(C2=C(C(C1=O)(C)C)O[C@@H](CC2=O)C3=CC=CC=C3)O
InChI
InChI=1S/C18H18O4/c1-10-15(20)14-12(19)9-13(11-7-5-4-6-8-11)22-17(14)18(2,3)16(10)21/h4-8,13,20H,9H2,1-3H3/t13-/m0/s1
InChIKey
CLTODYVARKMPCT-ZDUSSCGKSA-N
Compound name
(2S)-5-hydroxy-6,8,8-trimethyl-2-phenyl-2,3-dihydrochromene-4,7-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

298.1205 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 299.12778 166.4
[M+Na]+ 321.10972 176.1
[M-H]- 297.11322 174.1
[M+NH4]+ 316.15432 183.3
[M+K]+ 337.08366 173.2
[M+H-H2O]+ 281.11776 159.5
[M+HCOO]- 343.11870 183.5
[M+CH3COO]- 357.13435 204.1
[M+Na-2H]- 319.09517 170.1
[M]+ 298.11995 167.3
[M]- 298.12105 167.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.