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]+ 261.112136 155.2
[M+Na]+ 283.094078 165.3
[M-H]- 259.097584 160.6
[M+NH4]+ 278.138683 176.7
[M+K]+ 299.068018 162.3
[M+H-H2O]+ 243.102120 150.9
[M+HCOO]- 305.103061 172.5
[M+CH3COO]- 319.118711 195.3
[M+Na-2H]- 281.079526 159.5
[M]+ 260.10431142 156.8
[M]- 260.10540858 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.