CID 162846441

(2s,3s,4s,5r,6s)-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-sulfooxychromen-3-yl]oxyoxane-2-carboxylic acid

Structural Information

Molecular Formula
C21H18O15S
SMILES
C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)OS(=O)(=O)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)O
InChI
InChI=1S/C21H18O15S/c22-8-3-1-7(2-4-8)17-18(34-21-16(27)14(25)15(26)19(35-21)20(28)29)13(24)12-10(23)5-9(6-11(12)33-17)36-37(30,31)32/h1-6,14-16,19,21-23,25-27H,(H,28,29)(H,30,31,32)/t14-,15-,16+,19-,21+/m0/s1
InChIKey
MSJQTZZHOBJVQR-ZUGPOPFOSA-N
Compound name
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-sulfooxychromen-3-yl]oxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

542.0366 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 543.04388 219.6
[M+Na]+ 565.02582 225.3
[M-H]- 541.02932 217.4
[M+NH4]+ 560.07042 222.0
[M+K]+ 580.99976 217.9
[M+H-H2O]+ 525.03386 209.8
[M+HCOO]- 587.03480 224.2
[M+CH3COO]- 601.05045 238.7
[M+Na-2H]- 563.01127 239.4
[M]+ 542.03605 233.3
[M]- 542.03715 233.3
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.