CID 49767689

[(3s,3as,4s,6ar)-3,6-bis(4-hydroxy-3-methoxy-phenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-4-yl] (z)-2-methylbut-2-enoate

Structural Information

Molecular Formula
C25H28O8
SMILES
C/C=C(/C)\C(=O)O[C@H]1[C@H]2[C@H](CO[C@@H]2C3=CC(=C(C=C3)O)OC)C(O1)C4=CC(=C(C=C4)O)OC
InChI
InChI=1S/C25H28O8/c1-5-13(2)24(28)33-25-21-16(22(32-25)14-6-8-17(26)19(10-14)29-3)12-31-23(21)15-7-9-18(27)20(11-15)30-4/h5-11,16,21-23,25-27H,12H2,1-4H3/b13-5-/t16-,21-,22?,23+,25-/m0/s1
InChIKey
BYXNMOCFYNSEGJ-HOAXHNTLSA-N
Compound name
[(3S,3aS,4S,6aR)-3,6-bis(4-hydroxy-3-methoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-4-yl] (Z)-2-methylbut-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

456.1784 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 457.18568 207.6
[M+Na]+ 479.16762 212.7
[M-H]- 455.17112 217.5
[M+NH4]+ 474.21222 216.8
[M+K]+ 495.14156 212.3
[M+H-H2O]+ 439.17566 202.0
[M+HCOO]- 501.17660 221.2
[M+CH3COO]- 515.19225 230.5
[M+Na-2H]- 477.15307 201.8
[M]+ 456.17785 213.2
[M]- 456.17895 213.2
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.