CID 118753282

Chembl3527264

Structural Information

Molecular Formula
C15H20O4
SMILES
CC1=C2C(=CC(=C1CCO)CO)C[C@@](C2=O)(C)CO
InChI
InChI=1S/C15H20O4/c1-9-12(3-4-16)11(7-17)5-10-6-15(2,8-18)14(19)13(9)10/h5,16-18H,3-4,6-8H2,1-2H3/t15-/m0/s1
InChIKey
HHQVBGOTHAMAJR-HNNXBMFYSA-N
Compound name
(2S)-6-(2-hydroxyethyl)-2,5-bis(hydroxymethyl)-2,7-dimethyl-3H-inden-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

264.13617 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 265.14345 159.2
[M+Na]+ 287.12539 168.6
[M-H]- 263.12889 160.5
[M+NH4]+ 282.16999 179.7
[M+K]+ 303.09933 164.1
[M+H-H2O]+ 247.13343 155.6
[M+HCOO]- 309.13437 177.3
[M+CH3COO]- 323.15002 192.6
[M+Na-2H]- 285.11084 161.0
[M]+ 264.13562 161.3
[M]- 264.13672 161.3
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.