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 237.1
[M+Na]+ 938.81882 242.5
[M+NH4]+ 933.86342 239.8
[M+K]+ 954.79276 244.7
[M-H]- 914.82232 234.8
[M+Na-2H]- 936.80427 262.6
[M]+ 915.82905 238.1
[M]- 915.83015 238.1
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.