CID 5318670

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

Structural Information

Molecular Formula
C22H20O18S2
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)OS(=O)(=O)O)O)OS(=O)(=O)O
InChI
InChI=1S/C22H20O18S2/c1-35-9-4-2-8(3-5-9)13-7-11(24)14-10(23)6-12(25)16(17(14)36-13)37-22-19(40-42(32,33)34)15(26)18(39-41(29,30)31)20(38-22)21(27)28/h2-7,15,18-20,22-23,25-26H,1H3,(H,27,28)(H,29,30,31)(H,32,33,34)/t15-,18-,19+,20-,22+/m0/s1
InChIKey
MANWEJPUTNQLGH-CPSAJTAXSA-N
Compound name
(2S,3S,4S,5R,6S)-6-[5,7-dihydroxy-2-(4-methoxyphenyl)-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

636.0091 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 637.01638 228.2
[M+Na]+ 658.99832 235.1
[M-H]- 635.00182 227.8
[M+NH4]+ 654.04292 231.3
[M+K]+ 674.97226 225.2
[M+H-H2O]+ 619.00636 219.7
[M+HCOO]- 681.00730 233.4
[M+CH3COO]- 695.02295 253.8
[M+Na-2H]- 656.98377 247.2
[M]+ 636.00855 244.3
[M]- 636.00965 244.3
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.