CID 85363137

Methylpicraquassioside a

Structural Information

Molecular Formula
C19H24O10
SMILES
COC1=C2C=COC2=CC(=C1CCC(=O)OC)OC3C(C(C(C(O3)CO)O)O)O
InChI
InChI=1S/C19H24O10/c1-25-14(21)4-3-9-12(7-11-10(5-6-27-11)18(9)26-2)28-19-17(24)16(23)15(22)13(8-20)29-19/h5-7,13,15-17,19-20,22-24H,3-4,8H2,1-2H3
InChIKey
YCIAHAYEVBEGKT-UHFFFAOYSA-N
Compound name
methyl 3-[4-methoxy-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-benzofuran-5-yl]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

412.13693 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 413.14421 190.3
[M+Na]+ 435.12615 196.6
[M-H]- 411.12965 194.7
[M+NH4]+ 430.17075 198.5
[M+K]+ 451.10009 197.4
[M+H-H2O]+ 395.13419 183.9
[M+HCOO]- 457.13513 203.3
[M+CH3COO]- 471.15078 217.8
[M+Na-2H]- 433.11160 189.7
[M]+ 412.13638 197.9
[M]- 412.13748 197.9
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.