CID 5318665

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

Structural Information

Molecular Formula
C21H18O18S2
SMILES
C1=CC(=CC=C1C2=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)OS(=O)(=O)O)O)OS(=O)(=O)O)O
InChI
InChI=1S/C21H18O18S2/c22-8-3-1-7(2-4-8)12-6-10(24)13-9(23)5-11(25)15(16(13)35-12)36-21-18(39-41(32,33)34)14(26)17(38-40(29,30)31)19(37-21)20(27)28/h1-6,14,17-19,21-23,25-26H,(H,27,28)(H,29,30,31)(H,32,33,34)/t14-,17-,18+,19-,21+/m0/s1
InChIKey
QOKHDJUJQRSHRZ-SZCFVHRKSA-N
Compound name
(2S,3S,4S,5R,6S)-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-8-yl]oxy-4-hydroxy-3,5-disulfooxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

621.99347 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 623.00075 225.3
[M+Na]+ 644.98269 232.1
[M-H]- 620.98619 224.8
[M+NH4]+ 640.02729 228.4
[M+K]+ 660.95663 223.0
[M+H-H2O]+ 604.99073 216.8
[M+HCOO]- 666.99167 230.5
[M+CH3COO]- 681.00732 234.7
[M+Na-2H]- 642.96814 244.3
[M]+ 621.99292 241.2
[M]- 621.99402 241.2
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.