CID 14825641

(2s,3s,4s,5r,6s)-3,4,5-trihydroxy-6-[2-(5-hydroxy-7,8-dimethoxy-4-oxochromen-2-yl)-3-methoxyphenoxy]oxane-2-carboxylic acid

Structural Information

Molecular Formula
C24H24O13
SMILES
COC1=C(C(=CC=C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O)C3=CC(=O)C4=C(O3)C(=C(C=C4O)OC)OC
InChI
InChI=1S/C24H24O13/c1-32-11-5-4-6-12(36-24-19(29)17(27)18(28)22(37-24)23(30)31)16(11)13-7-9(25)15-10(26)8-14(33-2)20(34-3)21(15)35-13/h4-8,17-19,22,24,26-29H,1-3H3,(H,30,31)/t17-,18-,19+,22-,24+/m0/s1
InChIKey
PQLPFYVPSLASRG-YPQORGHUSA-N
Compound name
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-(5-hydroxy-7,8-dimethoxy-4-oxochromen-2-yl)-3-methoxyphenoxy]oxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

520.1217 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 521.12898 215.5
[M+Na]+ 543.11092 221.2
[M-H]- 519.11442 222.1
[M+NH4]+ 538.15552 216.0
[M+K]+ 559.08486 224.6
[M+H-H2O]+ 503.11896 205.0
[M+HCOO]- 565.11990 224.2
[M+CH3COO]- 579.13555 242.7
[M+Na-2H]- 541.09637 213.6
[M]+ 520.12115 223.5
[M]- 520.12225 223.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.