CID 54689526

Chembl247156

Structural Information

Molecular Formula
C21H24O8
SMILES
CCOC(=O)C1=C(CCC2([C@H]1C3=CC=CC=C3OC)C(=O)OC(OC2=O)(C)C)O
InChI
InChI=1S/C21H24O8/c1-5-27-17(23)15-13(22)10-11-21(18(24)28-20(2,3)29-19(21)25)16(15)12-8-6-7-9-14(12)26-4/h6-9,16,22H,5,10-11H2,1-4H3/t16-/m0/s1
InChIKey
SMSZSROOHHMRAE-INIZCTEOSA-N
Compound name
ethyl (11S)-9-hydroxy-11-(2-methoxyphenyl)-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

404.14713 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 405.15441 189.0
[M+Na]+ 427.13635 196.4
[M-H]- 403.13985 198.0
[M+NH4]+ 422.18095 200.9
[M+K]+ 443.11029 197.7
[M+H-H2O]+ 387.14439 181.7
[M+HCOO]- 449.14533 202.7
[M+CH3COO]- 463.16098 221.5
[M+Na-2H]- 425.12180 191.4
[M]+ 404.14658 193.4
[M]- 404.14768 193.4
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.