CID 162821207

(2s,3s,4s,5r,6s)-3,4,5-trihydroxy-6-[5-(7-methoxy-4-oxo-3,5-disulfooxychromen-2-yl)-2-sulfooxyphenoxy]oxane-2-carboxylic acid

Structural Information

Molecular Formula
C22H20O22S3
SMILES
COC1=CC2=C(C(=C1)OS(=O)(=O)O)C(=O)C(=C(O2)C3=CC(=C(C=C3)OS(=O)(=O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)OS(=O)(=O)O
InChI
InChI=1S/C22H20O22S3/c1-38-8-5-11-13(12(6-8)43-46(32,33)34)14(23)19(44-47(35,36)37)18(39-11)7-2-3-9(42-45(29,30)31)10(4-7)40-22-17(26)15(24)16(25)20(41-22)21(27)28/h2-6,15-17,20,22,24-26H,1H3,(H,27,28)(H,29,30,31)(H,32,33,34)(H,35,36,37)/t15-,16-,17+,20-,22+/m0/s1
InChIKey
BDLZZWXHVPQDMW-NTKSAMNMSA-N
Compound name
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-(7-methoxy-4-oxo-3,5-disulfooxychromen-2-yl)-2-sulfooxyphenoxy]oxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

731.9608 Da
Monoisotopic Mass

-1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 732.96808 232.1
[M+Na]+ 754.95002 239.9
[M-H]- 730.95352 233.5
[M+NH4]+ 749.99462 236.0
[M+K]+ 770.92396 228.9
[M+H-H2O]+ 714.95806 225.7
[M+HCOO]- 776.95900 237.9
[M+CH3COO]- 790.97465 241.8
[M+Na-2H]- 752.93547 251.2
[M]+ 731.96025 249.4
[M]- 731.96135 249.4
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.