CID 183347

Bismuth sucrose octasulfate

Structural Information

Molecular Formula
C12H22O35S8
SMILES
C([C@@H]1[C@H]([C@@H]([C@H]([C@@](O1)([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)OS(=O)(=O)O)O
InChI
InChI=1S/C12H22O35S8/c13-1-4-6(42-50(20,21)22)8(44-52(26,27)28)10(46-54(32,33)34)12(41-4,47-55(35,36)37)11(3-39-49(17,18)19)9(45-53(29,30)31)7(43-51(23,24)25)5(40-11)2-38-48(14,15)16/h4-10,13H,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)(H,35,36,37)/t4-,5-,6-,7-,8+,9+,10-,11+,12+/m1/s1
InChIKey
UMRJAQRWEYCTLJ-PUGXJXRHSA-N
Compound name
[(2S,3R,4S,5R,6R)-2-[(2S,3S,4R,5R)-3,4-disulfooxy-2,5-bis(sulfooxymethyl)oxolan-2-yl]-6-(hydroxymethyl)-2,3,5-trisulfooxyoxan-4-yl] hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

74
References

44
Patents

981.77075 Da
Monoisotopic Mass

-9.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 982.77803 173.0
[M+Na]+ 1004.7600 182.0
[M-H]- 980.76347 178.0
[M+NH4]+ 999.80457 178.2
[M+K]+ 1020.7339 174.4
[M+H-H2O]+ 964.76801 175.4
[M+HCOO]- 1026.7690 181.2
[M+CH3COO]- 1040.7846 185.6
[M+Na-2H]- 1002.7454 193.2
[M]+ 981.77020 184.0
[M]- 981.77130 184.0
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