CID 14944048

4-o-beta-d-glucosyl-esculetin

Structural Information

Molecular Formula
C15H16O9
SMILES
C1=CC2=C(C=C1O)OC(=O)C=C2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O
InChI
InChI=1S/C15H16O9/c16-5-10-12(19)13(20)14(21)15(24-10)23-9-4-11(18)22-8-3-6(17)1-2-7(8)9/h1-4,10,12-17,19-21H,5H2/t10-,12-,13+,14-,15-/m1/s1
InChIKey
YZHPIOLSLRFTIM-TVKJYDDYSA-N
Compound name
7-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

340.07944 Da
Monoisotopic Mass

-0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 341.086716 171.9
[M+Na]+ 363.068658 179.5
[M-H]- 339.072164 175.2
[M+NH4]+ 358.113263 180.6
[M+K]+ 379.042598 179.1
[M+H-H2O]+ 323.076700 164.6
[M+HCOO]- 385.077641 183.4
[M+CH3COO]- 399.093291 202.3
[M+Na-2H]- 361.054106 174.9
[M]+ 340.07889142 173.6
[M]- 340.07998858 173.6
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.