CID 118753155

Chembl3526792

Structural Information

Molecular Formula
C15H18O4
SMILES
CC1=CC2=C(C(=C1CC(=O)O)C)C(=O)[C@](C2)(C)CO
InChI
InChI=1S/C15H18O4/c1-8-4-10-6-15(3,7-16)14(19)13(10)9(2)11(8)5-12(17)18/h4,16H,5-7H2,1-3H3,(H,17,18)/t15-/m0/s1
InChIKey
BZNVTHSIQYCKSS-HNNXBMFYSA-N
Compound name
2-[(2S)-2-(hydroxymethyl)-2,4,6-trimethyl-3-oxo-1H-inden-5-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

262.1205 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 263.12778 159.0
[M+Na]+ 285.10972 169.4
[M+NH4]+ 280.15432 167.0
[M+K]+ 301.08366 164.7
[M-H]- 261.11322 158.7
[M+Na-2H]- 283.09517 161.9
[M]+ 262.11995 160.3
[M]- 262.12105 160.3
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.