CID 118753283

Chembl3527266

Structural Information

Molecular Formula
C15H16O4
SMILES
CC1=C2C(=CC3=C1CC(=O)OC3)C[C@@](C2=O)(C)CO
InChI
InChI=1S/C15H16O4/c1-8-11-4-12(17)19-6-10(11)3-9-5-15(2,7-16)14(18)13(8)9/h3,16H,4-7H2,1-2H3/t15-/m0/s1
InChIKey
SPSMEZUCLRKQNM-HNNXBMFYSA-N
Compound name
(7S)-7-(hydroxymethyl)-5,7-dimethyl-4,8-dihydro-1H-cyclopenta[g]isochromene-3,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

260.10486 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 261.11214 156.6
[M+Na]+ 283.09408 168.5
[M+NH4]+ 278.13868 166.2
[M+K]+ 299.06802 162.8
[M-H]- 259.09758 159.3
[M+Na-2H]- 281.07953 159.6
[M]+ 260.10431 159.1
[M]- 260.10541 159.1
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.