CID 160379

153448-17-0

Structural Information

Molecular Formula
C25H26O9
SMILES
CCCC(=O)O[C@@H]1[C@H]2COC(=O)[C@@H]2[C@@H](C3=CC4=C(C=C13)OCO4)C5=CC(=C(C(=C5)OC)O)OC
InChI
InChI=1S/C25H26O9/c1-4-5-20(26)34-24-14-9-17-16(32-11-33-17)8-13(14)21(22-15(24)10-31-25(22)28)12-6-18(29-2)23(27)19(7-12)30-3/h6-9,15,21-22,24,27H,4-5,10-11H2,1-3H3/t15-,21+,22-,24-/m0/s1
InChIKey
IZICVMOVTLJVDP-ANCALKEFSA-N
Compound name
[(5R,5aR,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl] butanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

2
References

0
Patents

470.15768 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 471.16496 207.4
[M+Na]+ 493.14690 217.7
[M+NH4]+ 488.19150 212.5
[M+K]+ 509.12084 218.1
[M-H]- 469.15040 212.9
[M+Na-2H]- 491.13235 204.7
[M]+ 470.15713 210.2
[M]- 470.15823 210.2
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.