CID 20055482

Mannosulfan

Structural Information

Molecular Formula
C10H22O14S4
SMILES
CS(=O)(=O)OC[C@H]([C@H]([C@@H]([C@@H](COS(=O)(=O)C)OS(=O)(=O)C)O)O)OS(=O)(=O)C
InChI
InChI=1S/C10H22O14S4/c1-25(13,14)21-5-7(23-27(3,17)18)9(11)10(12)8(24-28(4,19)20)6-22-26(2,15)16/h7-12H,5-6H2,1-4H3/t7-,8-,9-,10-/m1/s1
InChIKey
UUVIQYKKKBJYJT-ZYUZMQFOSA-N
Compound name
[(2R,3S,4S,5R)-3,4-dihydroxy-2,5,6-tris(methylsulfonyloxy)hexyl] methanesulfonate
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

3
References

4688
Patents

493.98923 Da
Monoisotopic Mass

-3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 494.996506 199.0
[M+Na]+ 516.978448 196.0
[M-H]- 492.981954 200.0
[M+NH4]+ 512.023053 209.4
[M+K]+ 532.952388 196.7
[M+H-H2O]+ 476.986490 195.0
[M+HCOO]- 538.987431 207.4
[M+CH3COO]- 553.003081 220.4
[M+Na-2H]- 514.963896 190.5
[M]+ 493.98868142 210.9
[M]- 493.98977858 210.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe