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
2
Annotation Hits

0
References

12
Patents

725.9054 Da
Monoisotopic Mass

-6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 726.912676 197.0
[M+Na]+ 748.894618 203.8
[M-H]- 724.898124 197.3
[M+NH4]+ 743.939223 200.2
[M+K]+ 764.868558 194.8
[M+H-H2O]+ 708.902660 194.7
[M+HCOO]- 770.903601 202.9
[M+CH3COO]- 784.919251 207.3
[M+Na-2H]- 746.880066 216.1
[M]+ 725.90485142 206.0
[M]- 725.90594858 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