CID 5318672

(2s,3s,4s,5r,6s)-6-[5,7-dihydroxy-2-(4-methoxyphenyl)-4-oxochromen-8-yl]oxy-3,4-dihydroxy-5-sulfooxyoxane-2-carboxylic acid

Structural Information

Molecular Formula
C22H20O15S
SMILES
COC1=CC=C(C=C1)C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)OS(=O)(=O)O
InChI
InChI=1S/C22H20O15S/c1-33-9-4-2-8(3-5-9)13-7-11(24)14-10(23)6-12(25)17(18(14)34-13)35-22-20(37-38(30,31)32)16(27)15(26)19(36-22)21(28)29/h2-7,15-16,19-20,22-23,25-27H,1H3,(H,28,29)(H,30,31,32)/t15-,16-,19-,20+,22+/m0/s1
InChIKey
XRHYTEAKTRSKAB-LQKXZRDHSA-N
Compound name
(2S,3S,4S,5R,6S)-6-[5,7-dihydroxy-2-(4-methoxyphenyl)-4-oxochromen-8-yl]oxy-3,4-dihydroxy-5-sulfooxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

556.0523 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 557.05958 223.3
[M+Na]+ 579.04152 229.0
[M-H]- 555.04502 221.3
[M+NH4]+ 574.08612 225.6
[M+K]+ 595.01546 220.9
[M+H-H2O]+ 539.04956 203.7
[M+HCOO]- 601.05050 227.8
[M+CH3COO]- 615.06615 242.7
[M+Na-2H]- 577.02697 243.0
[M]+ 556.05175 237.1
[M]- 556.05285 237.1
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.