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]+ 235.13288 149.6
[M+Na]+ 257.11482 161.0
[M-H]- 233.11832 153.0
[M+NH4]+ 252.15942 172.5
[M+K]+ 273.08876 156.9
[M+H-H2O]+ 217.12286 146.5
[M+HCOO]- 279.12380 169.4
[M+CH3COO]- 293.13945 191.1
[M+Na-2H]- 255.10027 151.7
[M]+ 234.12505 152.1
[M]- 234.12615 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.