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]+ 279.122696 160.7
[M+Na]+ 301.104638 169.8
[M-H]- 277.108144 162.0
[M+NH4]+ 296.149243 180.3
[M+K]+ 317.078578 165.9
[M+H-H2O]+ 261.112680 157.1
[M+HCOO]- 323.113621 178.1
[M+CH3COO]- 337.129271 195.1
[M+Na-2H]- 299.090086 161.5
[M]+ 278.11487142 162.9
[M]- 278.11596858 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.