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 227.3
[M+Na]+ 573.19422 230.6
[M-H]- 549.19772 231.8
[M+NH4]+ 568.23882 228.3
[M+K]+ 589.16816 231.3
[M+H-H2O]+ 533.20226 219.3
[M+HCOO]- 595.20320 233.7
[M+CH3COO]- 609.21885 245.2
[M+Na-2H]- 571.17967 221.7
[M]+ 550.20445 233.9
[M]- 550.20555 233.9
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.