CID 470169

(5s,5ar,8ar)-5-(4-hydroxy-3-phenoxy-phenyl)-4-methoxy-5a,8,8a,9-tetrahydro-5h-isobenzofuro[5,6-f][1,3]benzodioxol-6-one

Structural Information

Molecular Formula
C26H22O7
SMILES
COC1=C2[C@@H]([C@@H]3[C@@H](CC2=CC4=C1OCO4)COC3=O)C5=CC(=C(C=C5)O)OC6=CC=CC=C6
InChI
InChI=1S/C26H22O7/c1-29-25-22-15(11-20-24(25)32-13-31-20)9-16-12-30-26(28)23(16)21(22)14-7-8-18(27)19(10-14)33-17-5-3-2-4-6-17/h2-8,10-11,16,21,23,27H,9,12-13H2,1H3/t16-,21-,23-/m0/s1
InChIKey
DMHNOCLUDQWPEU-YROCYRMSSA-N
Compound name
(5S,5aR,8aR)-5-(4-hydroxy-3-phenoxyphenyl)-4-methoxy-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

446.13657 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 447.14385 200.1
[M+Na]+ 469.12579 207.6
[M-H]- 445.12929 213.6
[M+NH4]+ 464.17039 210.6
[M+K]+ 485.09973 206.8
[M+H-H2O]+ 429.13383 193.7
[M+HCOO]- 491.13477 213.2
[M+CH3COO]- 505.15042 210.0
[M+Na-2H]- 467.11124 199.7
[M]+ 446.13602 204.8
[M]- 446.13712 204.8
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.