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

1
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

patents stripe