CID 54689525

Chembl264109

Structural Information

Molecular Formula
C18H20O8
SMILES
CCOC(=O)C1=C(CCC2([C@H]1C3=CC=CO3)C(=O)OC(OC2=O)(C)C)O
InChI
InChI=1S/C18H20O8/c1-4-23-14(20)12-10(19)7-8-18(13(12)11-6-5-9-24-11)15(21)25-17(2,3)26-16(18)22/h5-6,9,13,19H,4,7-8H2,1-3H3/t13-/m0/s1
InChIKey
AALUGTCEOMBQJS-ZDUSSCGKSA-N
Compound name
ethyl (11S)-11-(furan-2-yl)-9-hydroxy-3,3-dimethyl-1,5-dioxo-2,4-dioxaspiro[5.5]undec-9-ene-10-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

364.1158 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 365.12308 177.0
[M+Na]+ 387.10502 184.9
[M-H]- 363.10852 186.9
[M+NH4]+ 382.14962 191.0
[M+K]+ 403.07896 186.9
[M+H-H2O]+ 347.11306 172.4
[M+HCOO]- 409.11400 191.6
[M+CH3COO]- 423.12965 211.4
[M+Na-2H]- 385.09047 180.1
[M]+ 364.11525 181.4
[M]- 364.11635 181.4
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.