CID 163322342

Stc314

Structural Information

Molecular Formula
C13H24O32S7
SMILES
CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)COS(=O)(=O)O)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)COS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O
InChI
InChI=1S/C13H24O32S7/c1-35-12-10(44-51(29,30)31)8(42-49(23,24)25)6(4(38-12)2-36-46(14,15)16)40-13-11(45-52(32,33)34)9(43-50(26,27)28)7(41-48(20,21)22)5(39-13)3-37-47(17,18)19/h4-13H,2-3H2,1H3,(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-,13+/m1/s1
InChIKey
ISENTZUNAVYMBX-SESOHWAESA-N
Compound name
[(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5R,6R)-6-methoxy-4,5-disulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-3,5-disulfooxy-6-(sulfooxymethyl)oxan-4-yl] hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

915.8296 Da
Monoisotopic Mass

-7.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 916.83688 197.4
[M+Na]+ 938.81882 205.3
[M-H]- 914.82232 200.6
[M+NH4]+ 933.86342 201.7
[M+K]+ 954.79276 195.9
[M+H-H2O]+ 898.82686 198.3
[M+HCOO]- 960.82780 204.3
[M+CH3COO]- 974.84345 208.3
[M+Na-2H]- 936.80427 217.2
[M]+ 915.82905 208.1
[M]- 915.83015 208.1
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

No patent data available for this compound.