CID 118753002

Chembl3526267

Structural Information

Molecular Formula
C15H18O5
SMILES
CC1=CC2=C(C(=C1CC(=O)O)C)C(=O)[C@]([C@@H]2O)(C)CO
InChI
InChI=1S/C15H18O5/c1-7-4-10-12(8(2)9(7)5-11(17)18)14(20)15(3,6-16)13(10)19/h4,13,16,19H,5-6H2,1-3H3,(H,17,18)/t13-,15-/m1/s1
InChIKey
RZPDCQXXGYHRLJ-UKRRQHHQSA-N
Compound name
2-[(1R,2R)-1-hydroxy-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

278.11542 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 279.12270 159.5
[M+Na]+ 301.10464 169.6
[M-H]- 277.10814 161.2
[M+NH4]+ 296.14924 179.5
[M+K]+ 317.07858 165.8
[M+H-H2O]+ 261.11268 156.4
[M+HCOO]- 323.11362 176.9
[M+CH3COO]- 337.12927 196.5
[M+Na-2H]- 299.09009 159.8
[M]+ 278.11487 162.1
[M]- 278.11597 162.1
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.