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]+ 399.143846 188.8
[M+Na]+ 421.125788 197.1
[M-H]- 397.129294 203.0
[M+NH4]+ 416.170393 201.7
[M+K]+ 437.099728 197.9
[M+H-H2O]+ 381.133830 181.8
[M+HCOO]- 443.134771 204.2
[M+CH3COO]- 457.150421 220.7
[M+Na-2H]- 419.111236 190.7
[M]+ 398.13602142 191.7
[M]- 398.13711858 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.