CID 2733779

18997-57-4

Structural Information

Molecular Formula
C16H18O8
SMILES
CC1=CC(=O)OC2=C1C=CC(=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O
InChI
InChI=1S/C16H18O8/c1-7-4-12(18)23-10-5-8(2-3-9(7)10)22-16-15(21)14(20)13(19)11(6-17)24-16/h2-5,11,13-17,19-21H,6H2,1H3/t11-,13-,14+,15-,16-/m1/s1
InChIKey
YUDPTGPSBJVHCN-YMILTQATSA-N
Compound name
4-methyl-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

166
References

7416
Patents

338.10016 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 339.10744 173.9
[M+Na]+ 361.08938 181.8
[M-H]- 337.09288 178.4
[M+NH4]+ 356.13398 183.5
[M+K]+ 377.06332 181.2
[M+H-H2O]+ 321.09742 166.6
[M+HCOO]- 383.09836 186.5
[M+CH3COO]- 397.11401 204.5
[M+Na-2H]- 359.07483 176.6
[M]+ 338.09961 176.1
[M]- 338.10071 176.1
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.