CID 16728092

(1s,5s)-5-(2-furyl)-1-(3-hydroxy-4-methoxy-phenyl)-9,9-dimethyl-8,10-dioxaspiro[5.5]undecane-3,7,11-trione

Structural Information

Molecular Formula
C22H22O8
SMILES
CC1(OC(=O)C2([C@@H](CC(=O)C[C@@H]2C3=CC=CO3)C4=CC(=C(C=C4)OC)O)C(=O)O1)C
InChI
InChI=1S/C22H22O8/c1-21(2)29-19(25)22(20(26)30-21)14(12-6-7-18(27-3)16(24)9-12)10-13(23)11-15(22)17-5-4-8-28-17/h4-9,14-15,24H,10-11H2,1-3H3/t14-,15+/m0/s1
InChIKey
ORECVEAIGBEBEC-LSDHHAIUSA-N
Compound name
(7S,11S)-11-(furan-2-yl)-7-(3-hydroxy-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

414.13147 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 415.13875 191.5
[M+Na]+ 437.12069 200.0
[M-H]- 413.12419 204.7
[M+NH4]+ 432.16529 203.2
[M+K]+ 453.09463 200.9
[M+H-H2O]+ 397.12873 184.9
[M+HCOO]- 459.12967 205.4
[M+CH3COO]- 473.14532 222.5
[M+Na-2H]- 435.10614 192.9
[M]+ 414.13092 194.7
[M]- 414.13202 194.7
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.