CID 155543799

Chembl4525737

Structural Information

Molecular Formula
C15H18O5
SMILES
CC1=C2C(=CC(=C1CC(=O)O)CO)C[C@@](C2=O)(C)CO
InChI
InChI=1S/C15H18O5/c1-8-11(4-12(18)19)10(6-16)3-9-5-15(2,7-17)14(20)13(8)9/h3,16-17H,4-7H2,1-2H3,(H,18,19)/t15-/m0/s1
InChIKey
URNVXKHPCQZRFE-HNNXBMFYSA-N
Compound name
2-[(2S)-2,6-bis(hydroxymethyl)-2,4-dimethyl-3-oxo-1H-inden-5-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

278.11542 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 279.12270 160.7
[M+Na]+ 301.10464 169.8
[M-H]- 277.10814 162.0
[M+NH4]+ 296.14924 180.3
[M+K]+ 317.07858 165.9
[M+H-H2O]+ 261.11268 157.1
[M+HCOO]- 323.11362 178.1
[M+CH3COO]- 337.12927 195.1
[M+Na-2H]- 299.09009 161.5
[M]+ 278.11487 162.9
[M]- 278.11597 162.9
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.