CID 16728083

Chembl247961

Structural Information

Molecular Formula
C22H22O7
SMILES
CC1(OC(=O)C2([C@@H](CC(=O)C[C@@H]2C3=CC=CO3)C4=CC=C(C=C4)OC)C(=O)O1)C
InChI
InChI=1S/C22H22O7/c1-21(2)28-19(24)22(20(25)29-21)16(13-6-8-15(26-3)9-7-13)11-14(23)12-17(22)18-5-4-10-27-18/h4-10,16-17H,11-12H2,1-3H3/t16-,17+/m0/s1
InChIKey
PSDRYUDBJFNWIF-DLBZAZTESA-N
Compound name
(7S,11S)-11-(furan-2-yl)-7-(4-methoxyphenyl)-3,3-dimethyl-2,4-dioxaspiro[5.5]undecane-1,5,9-trione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

398.13657 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 399.14385 188.8
[M+Na]+ 421.12579 197.1
[M-H]- 397.12929 203.0
[M+NH4]+ 416.17039 201.7
[M+K]+ 437.09973 197.9
[M+H-H2O]+ 381.13383 181.8
[M+HCOO]- 443.13477 204.2
[M+CH3COO]- 457.15042 220.7
[M+Na-2H]- 419.11124 190.7
[M]+ 398.13602 191.7
[M]- 398.13712 191.7
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.