CID 54073297

Heptapotassium;[(2r,3r,4s,5r,6r)-2-[(2s,3s,4r,5r)-3,4-disulfonatooxy-2,5-bis(sulfonatooxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)-3,5-disulfonatooxyoxan-4-yl] sulfate

Structural Information

Molecular Formula
C12H22O32S7
SMILES
C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@]2([C@H]([C@@H]([C@H](O2)COS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O)COS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O)O
InChI
InChI=1S/C12H22O32S7/c13-1-4-6(40-47(20,21)22)8(42-49(26,27)28)9(43-50(29,30)31)11(37-4)39-12(3-36-46(17,18)19)10(44-51(32,33)34)7(41-48(23,24)25)5(38-12)2-35-45(14,15)16/h4-11,13H,1-3H2,(H,14,15,16)(H,17,18,19)(H,20,21,22)(H,23,24,25)(H,26,27,28)(H,29,30,31)(H,32,33,34)/t4-,5-,6-,7-,8+,9-,10+,11-,12+/m1/s1
InChIKey
MHYYPCBDKOZDRE-UGDNZRGBSA-N
Compound name
[(2R,3R,4S,5R,6R)-2-[(2S,3S,4R,5R)-3,4-disulfooxy-2,5-bis(sulfooxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)-3,5-disulfooxyoxan-4-yl] hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

30
Patents

901.8139 Da
Monoisotopic Mass

-8.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 902.82118 182.2
[M+Na]+ 924.80312 190.7
[M-H]- 900.80662 186.1
[M+NH4]+ 919.84772 186.9
[M+K]+ 940.77706 183.4
[M+H-H2O]+ 884.81116 183.2
[M+HCOO]- 946.81210 189.8
[M+CH3COO]- 960.82775 194.1
[M+Na-2H]- 922.78857 200.7
[M]+ 901.81335 192.6
[M]- 901.81445 192.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe