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 160.8
[M+Na]+ 299.12539 170.8
[M-H]- 275.12889 164.9
[M+NH4]+ 294.16999 182.3
[M+K]+ 315.09933 167.6
[M+H-H2O]+ 259.13343 156.9
[M+HCOO]- 321.13437 180.9
[M+CH3COO]- 335.15002 199.8
[M+Na-2H]- 297.11084 161.9
[M]+ 276.13562 165.5
[M]- 276.13672 165.5
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.