CID 118753066

Chembl3526546

Structural Information

Molecular Formula
C16H20O4
SMILES
CC1=CC2=C(C(=C1CC(=O)OC)C)C(=O)[C@](C2)(C)CO
InChI
InChI=1S/C16H20O4/c1-9-5-11-7-16(3,8-17)15(19)14(11)10(2)12(9)6-13(18)20-4/h5,17H,6-8H2,1-4H3/t16-/m0/s1
InChIKey
VKOJSARKGQGQBZ-INIZCTEOSA-N
Compound name
methyl 2-[(2S)-2-(hydroxymethyl)-2,4,6-trimethyl-3-oxo-1H-inden-5-yl]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

276.13617 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 277.14345 163.1
[M+Na]+ 299.12539 173.9
[M+NH4]+ 294.16999 171.3
[M+K]+ 315.09933 168.6
[M-H]- 275.12889 163.3
[M+Na-2H]- 297.11084 166.4
[M]+ 276.13562 164.7
[M]- 276.13672 164.7
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.