CID 14524533

128701-04-2

Structural Information

Molecular Formula
C19H22O9
SMILES
CC1=CC(=CC2=C1C(=O)C=C(O2)CC(=O)C)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O
InChI
InChI=1S/C19H22O9/c1-8-3-10(27-19-18(25)17(24)16(23)14(7-20)28-19)6-13-15(8)12(22)5-11(26-13)4-9(2)21/h3,5-6,14,16-20,23-25H,4,7H2,1-2H3/t14-,16-,17+,18-,19-/m1/s1
InChIKey
AXUMVWMPQJNZRE-IQZDNPOKSA-N
Compound name
5-methyl-2-(2-oxopropyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

394.12637 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 395.13365 188.9
[M+Na]+ 417.11559 199.6
[M+NH4]+ 412.16019 192.1
[M+K]+ 433.08953 197.8
[M-H]- 393.11909 191.3
[M+Na-2H]- 415.10104 188.2
[M]+ 394.12582 190.7
[M]- 394.12692 190.7
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.