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]+ 265.143446 159.2
[M+Na]+ 287.125388 168.6
[M-H]- 263.128894 160.5
[M+NH4]+ 282.169993 179.7
[M+K]+ 303.099328 164.1
[M+H-H2O]+ 247.133430 155.6
[M+HCOO]- 309.134371 177.3
[M+CH3COO]- 323.150021 192.6
[M+Na-2H]- 285.110836 161.0
[M]+ 264.13562142 161.3
[M]- 264.13671858 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.