CID 118753097

Chembl3526642

Structural Information

Molecular Formula
C14H18O3
SMILES
CC1=CC2=C(C(=C1C)C)C(=O)[C@]([C@@H]2O)(C)CO
InChI
InChI=1S/C14H18O3/c1-7-5-10-11(9(3)8(7)2)13(17)14(4,6-15)12(10)16/h5,12,15-16H,6H2,1-4H3/t12-,14-/m1/s1
InChIKey
SSZXMDXDAMPGBX-TZMCWYRMSA-N
Compound name
(2R,3R)-3-hydroxy-2-(hydroxymethyl)-2,5,6,7-tetramethyl-3H-inden-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

234.1256 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 235.132876 149.6
[M+Na]+ 257.114818 161.0
[M-H]- 233.118324 153.0
[M+NH4]+ 252.159423 172.5
[M+K]+ 273.088758 156.9
[M+H-H2O]+ 217.122860 146.5
[M+HCOO]- 279.123801 169.4
[M+CH3COO]- 293.139451 191.1
[M+Na-2H]- 255.100266 151.7
[M]+ 234.12505142 152.1
[M]- 234.12614858 152.1
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.