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]+ 395.133646 188.7
[M+Na]+ 417.115588 195.7
[M-H]- 393.119094 193.0
[M+NH4]+ 412.160193 195.9
[M+K]+ 433.089528 195.6
[M+H-H2O]+ 377.123630 181.0
[M+HCOO]- 439.124571 199.4
[M+CH3COO]- 453.140221 218.0
[M+Na-2H]- 415.101036 188.3
[M]+ 394.12582142 192.5
[M]- 394.12691858 192.5
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.