CID 3084656

Detralfate

Structural Information

Molecular Formula
C12H22O25S5
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)O)OS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O)O
InChI
InChI=1S/C12H22O25S5/c1-3-5(13)7(34-39(18,19)20)10(37-42(27,28)29)12(31-3)30-2-4-6(33-38(15,16)17)8(35-40(21,22)23)9(11(14)32-4)36-41(24,25)26/h3-14H,2H2,1H3,(H,15,16,17)(H,18,19,20)(H,21,22,23)(H,24,25,26)(H,27,28,29)/t3-,4-,5-,6-,7+,8+,9-,10-,11+,12+/m1/s1
InChIKey
MJBAKMXCLOFQBX-NCFXGAEVSA-N
Compound name
[(2S,3R,4S,5R,6R)-2-hydroxy-6-[[(2S,3R,4S,5R,6R)-5-hydroxy-6-methyl-3,4-disulfooxyoxan-2-yl]oxymethyl]-3,5-disulfooxyoxan-4-yl] hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

725.9054 Da
Monoisotopic Mass

-6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 726.91268 197.0
[M+Na]+ 748.89462 203.8
[M-H]- 724.89812 197.3
[M+NH4]+ 743.93922 200.2
[M+K]+ 764.86856 194.8
[M+H-H2O]+ 708.90266 194.7
[M+HCOO]- 770.90360 202.9
[M+CH3COO]- 784.91925 207.3
[M+Na-2H]- 746.88007 216.1
[M]+ 725.90485 206.0
[M]- 725.90595 206.0
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