CID 11851154

Chembl2220948

Structural Information

Molecular Formula
C27H30O46S10
SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=C(C3=O)C(=CC(=C4)OS(=O)(=O)O)OS(=O)(=O)O)C5=CC(=C(C=C5)OS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O
InChI
InChI=1S/C27H30O46S10/c1-8-18(68-78(41,42)43)22(70-80(47,48)49)24(72-82(53,54)55)26(60-8)59-7-15-20(69-79(44,45)46)23(71-81(50,51)52)25(73-83(56,57)58)27(62-15)63-21-17(28)16-13(5-10(64-74(29,30)31)6-14(16)67-77(38,39)40)61-19(21)9-2-3-11(65-75(32,33)34)12(4-9)66-76(35,36)37/h2-6,8,15,18,20,22-27H,7H2,1H3,(H,29,30,31)(H,32,33,34)(H,35,36,37)(H,38,39,40)(H,41,42,43)(H,44,45,46)(H,47,48,49)(H,50,51,52)(H,53,54,55)(H,56,57,58)/t8-,15+,18-,20+,22+,23-,24+,25+,26+,27-/m0/s1
InChIKey
IRDNPNFMVRFUKK-WBKKHQAWSA-N
Compound name
[2-(3,4-disulfooxyphenyl)-3-[(2S,3R,4S,5R,6R)-6-[[(2R,3R,4R,5S,6S)-6-methyl-3,4,5-trisulfooxyoxan-2-yl]oxymethyl]-3,4,5-trisulfooxyoxan-2-yl]oxy-4-oxo-5-sulfooxychromen-7-yl] hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1409.7216 Da
Monoisotopic Mass

-6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1410.7289 248.2
[M+Na]+ 1432.7108 257.2
[M-H]- 1408.7143 255.2
[M+NH4]+ 1427.7554 253.6
[M+K]+ 1448.6848 248.5
[M+H-H2O]+ 1392.7189 251.7
[M+HCOO]- 1454.7198 255.0
[M+CH3COO]- 1468.7355 257.1
[M+Na-2H]- 1430.6963 266.5
[M]+ 1409.7211 261.6
[M]- 1409.7221 261.6
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.