CID 21589940

Massonianoside a

Structural Information

Molecular Formula
C25H32O10
SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H](OC3=C2C=C(C=C3O)CCCO)C4=CC(=C(C=C4)O)OC)O)O)O
InChI
InChI=1S/C25H32O10/c1-12-20(29)21(30)22(31)25(34-12)33-11-16-15-8-13(4-3-7-26)9-18(28)24(15)35-23(16)14-5-6-17(27)19(10-14)32-2/h5-6,8-10,12,16,20-23,25-31H,3-4,7,11H2,1-2H3/t12-,16-,20-,21+,22+,23+,25+/m0/s1
InChIKey
DKOVFEOUMNYYQW-LGOGNIDDSA-N
Compound name
(2R,3R,4R,5R,6S)-2-[[(2S,3R)-7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-5-(3-hydroxypropyl)-2,3-dihydro-1-benzofuran-3-yl]methoxy]-6-methyloxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

492.19955 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 493.206826 215.9
[M+Na]+ 515.188768 220.0
[M-H]- 491.192274 220.5
[M+NH4]+ 510.233373 219.4
[M+K]+ 531.162708 219.3
[M+H-H2O]+ 475.196810 208.5
[M+HCOO]- 537.197751 222.7
[M+CH3COO]- 551.213401 233.8
[M+Na-2H]- 513.174216 210.9
[M]+ 492.19900142 219.4
[M]- 492.20009858 219.4
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.