CID 54073297

Sucrose heptasulfate potassium salt

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 233.4
[M+Na]+ 924.80312 238.9
[M+NH4]+ 919.84772 236.1
[M+K]+ 940.77706 240.8
[M-H]- 900.80662 231.1
[M+Na-2H]- 922.78857 256.8
[M]+ 901.81335 234.4
[M]- 901.81445 234.4
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