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]+ 277.143446 160.8
[M+Na]+ 299.125388 170.8
[M-H]- 275.128894 164.9
[M+NH4]+ 294.169993 182.3
[M+K]+ 315.099328 167.6
[M+H-H2O]+ 259.133430 156.9
[M+HCOO]- 321.134371 180.9
[M+CH3COO]- 335.150021 199.8
[M+Na-2H]- 297.110836 161.9
[M]+ 276.13562142 165.5
[M]- 276.13671858 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.