CID 131752439

Scorzonoside

Structural Information

Molecular Formula
C27H34O12
SMILES
COC1=CC(=CC2=C1OC(C2CO)C3=CC(=C(C(=C3)OC)OC4C(C(C(C(O4)CO)O)O)O)OC)/C=C/CO
InChI
InChI=1S/C27H34O12/c1-34-17-8-13(5-4-6-28)7-15-16(11-29)24(38-25(15)17)14-9-18(35-2)26(19(10-14)36-3)39-27-23(33)22(32)21(31)20(12-30)37-27/h4-5,7-10,16,20-24,27-33H,6,11-12H2,1-3H3/b5-4+
InChIKey
MQDDAWSOEYTMBZ-SNAWJCMRSA-N
Compound name
2-(hydroxymethyl)-6-[4-[3-(hydroxymethyl)-5-[(E)-3-hydroxyprop-1-enyl]-7-methoxy-2,3-dihydro-1-benzofuran-2-yl]-2,6-dimethoxyphenoxy]oxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

550.205 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 551.21228 230.4
[M+Na]+ 573.19422 238.0
[M+NH4]+ 568.23882 231.0
[M+K]+ 589.16816 238.8
[M-H]- 549.19772 232.6
[M+Na-2H]- 571.17967 226.4
[M]+ 550.20445 231.5
[M]- 550.20555 231.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.