CID 85391088

(s)-bitalin a 12-glucoside

Structural Information

Molecular Formula
C19H24O8
SMILES
CC(=O)C1=CC2=C(C=C1)OC(C2)C(=C)COC3C(C(C(C(O3)CO)O)O)O
InChI
InChI=1S/C19H24O8/c1-9(8-25-19-18(24)17(23)16(22)15(7-20)27-19)14-6-12-5-11(10(2)21)3-4-13(12)26-14/h3-5,14-20,22-24H,1,6-8H2,2H3
InChIKey
TTWVIHLNMJFBMC-UHFFFAOYSA-N
Compound name
1-[2-[3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyprop-1-en-2-yl]-2,3-dihydro-1-benzofuran-5-yl]ethanone
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

380.14713 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 381.154406 187.0
[M+Na]+ 403.136348 191.1
[M-H]- 379.139854 190.2
[M+NH4]+ 398.180953 196.1
[M+K]+ 419.110288 190.3
[M+H-H2O]+ 363.144390 181.4
[M+HCOO]- 425.145331 196.1
[M+CH3COO]- 439.160981 213.2
[M+Na-2H]- 401.121796 183.6
[M]+ 380.14658142 187.2
[M]- 380.14767858 187.2
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.