CID 155543839

Chembl4525802

Structural Information

Molecular Formula
C15H18O5
SMILES
CC1=C2C(=CC(=C1CCO)C(=O)O)C[C@@](C2=O)(C)CO
InChI
InChI=1S/C15H18O5/c1-8-10(3-4-16)11(14(19)20)5-9-6-15(2,7-17)13(18)12(8)9/h5,16-17H,3-4,6-7H2,1-2H3,(H,19,20)/t15-/m0/s1
InChIKey
AFKSLKMCRZFTDC-HNNXBMFYSA-N
Compound name
(2S)-6-(2-hydroxyethyl)-2-(hydroxymethyl)-2,7-dimethyl-1-oxo-3H-indene-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

278.11542 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 279.12270 162.3
[M+Na]+ 301.10464 171.7
[M+NH4]+ 296.14924 169.3
[M+K]+ 317.07858 167.8
[M-H]- 277.10814 161.0
[M+Na-2H]- 299.09009 164.2
[M]+ 278.11487 163.0
[M]- 278.11597 163.0
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.