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]+ 279.122696 159.5
[M+Na]+ 301.104638 169.6
[M-H]- 277.108144 161.2
[M+NH4]+ 296.149243 179.5
[M+K]+ 317.078578 165.8
[M+H-H2O]+ 261.112680 156.4
[M+HCOO]- 323.113621 176.9
[M+CH3COO]- 337.129271 196.5
[M+Na-2H]- 299.090086 159.8
[M]+ 278.11487142 162.1
[M]- 278.11596858 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.