CID 53354809

Hedyotisol a

Structural Information

Molecular Formula
C42H50O16
SMILES
COC1=CC(=CC(=C1O[C@@H](CO)[C@H](C2=CC(=C(C=C2)O)OC)O)OC)[C@H]3[C@@H]4CO[C@H]([C@@H]4CO3)C5=CC(=C(C(=C5)OC)O[C@@H](CO)[C@H](C6=CC(=C(C=C6)O)OC)O)OC
InChI
InChI=1S/C42H50O16/c1-49-29-11-21(7-9-27(29)45)37(47)35(17-43)57-41-31(51-3)13-23(14-32(41)52-4)39-25-19-56-40(26(25)20-55-39)24-15-33(53-5)42(34(16-24)54-6)58-36(18-44)38(48)22-8-10-28(46)30(12-22)50-2/h7-16,25-26,35-40,43-48H,17-20H2,1-6H3/t25-,26-,35+,36+,37+,38+,39+,40+/m1/s1
InChIKey
LSWNERGQFCAXLI-RJFHMDDPSA-N
Compound name
(1S,2S)-2-[4-[(3R,3aS,6R,6aS)-6-[4-[(1S,2S)-1,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]oxy-3,5-dimethoxyphenyl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2,6-dimethoxyphenoxy]-1-(4-hydroxy-3-methoxyphenyl)propane-1,3-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

810.3099 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 811.31718 279.1
[M+Na]+ 833.29912 286.0
[M-H]- 809.30262 283.1
[M+NH4]+ 828.34372 283.4
[M+K]+ 849.27306 282.9
[M+H-H2O]+ 793.30716 265.5
[M+HCOO]- 855.30810 284.1
[M+CH3COO]- 869.32375 287.0
[M+Na-2H]- 831.28457 296.9
[M]+ 810.30935 301.2
[M]- 810.31045 301.2
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.