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]+ 381.15441 187.0
[M+Na]+ 403.13635 191.1
[M-H]- 379.13985 190.2
[M+NH4]+ 398.18095 196.1
[M+K]+ 419.11029 190.3
[M+H-H2O]+ 363.14439 181.4
[M+HCOO]- 425.14533 196.1
[M+CH3COO]- 439.16098 213.2
[M+Na-2H]- 401.12180 183.6
[M]+ 380.14658 187.2
[M]- 380.14768 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.