CID 155543778

Chembl4525800

Structural Information

Molecular Formula
C15H18O4
SMILES
CC1=CC2=C(C(=C1CCO)C)C(=O)[C@](C2)(C)C(=O)O
InChI
InChI=1S/C15H18O4/c1-8-6-10-7-15(3,14(18)19)13(17)12(10)9(2)11(8)4-5-16/h6,16H,4-5,7H2,1-3H3,(H,18,19)/t15-/m1/s1
InChIKey
KDKPSRNOJNMROT-OAHLLOKOSA-N
Compound name
(2R)-5-(2-hydroxyethyl)-2,4,6-trimethyl-3-oxo-1H-indene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

262.1205 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 263.127776 157.0
[M+Na]+ 285.109718 166.8
[M-H]- 261.113224 159.8
[M+NH4]+ 280.154323 178.1
[M+K]+ 301.083658 163.0
[M+H-H2O]+ 245.117760 153.4
[M+HCOO]- 307.118701 175.8
[M+CH3COO]- 321.134351 195.1
[M+Na-2H]- 283.095166 158.1
[M]+ 262.11995142 159.5
[M]- 262.12104858 159.5
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.