CID 118753007

Chembl3526276

Structural Information

Molecular Formula
C15H16O4
SMILES
CC1=C2C(=CC3=C1CCOC3=O)C[C@@](C2=O)(C)CO
InChI
InChI=1S/C15H16O4/c1-8-10-3-4-19-14(18)11(10)5-9-6-15(2,7-16)13(17)12(8)9/h5,16H,3-4,6-7H2,1-2H3/t15-/m0/s1
InChIKey
BUSZGOSUVDUJED-HNNXBMFYSA-N
Compound name
(7S)-7-(hydroxymethyl)-5,7-dimethyl-4,8-dihydro-3H-cyclopenta[g]isochromene-1,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

260.10486 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 261.11214 155.2
[M+Na]+ 283.09408 165.3
[M-H]- 259.09758 160.6
[M+NH4]+ 278.13868 176.7
[M+K]+ 299.06802 162.3
[M+H-H2O]+ 243.10212 150.9
[M+HCOO]- 305.10306 172.5
[M+CH3COO]- 319.11871 195.3
[M+Na-2H]- 281.07953 159.5
[M]+ 260.10431 156.8
[M]- 260.10541 156.8
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

No patent data available for this compound.