CID 475564

[(2s,3r,4s,5s,6r)-2-[(2r,3r,4s,5r,6s)-6-octylsulfanyl-4,5-disulfooxy-2-(sulfooxymethyl)tetrahydropyran-3-yl]oxy-3,5-disulfooxy-6-(sulfooxymethyl)tetrahydropyran-4-yl] hydrogen sulfate

Structural Information

Molecular Formula
C20H38O31S8
SMILES
CCCCCCCCS[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/C20H38O31S8/c1-2-3-4-5-6-7-8-52-20-18(51-59(39,40)41)15(48-56(30,31)32)13(11(45-20)9-42-53(21,22)23)46-19-17(50-58(36,37)38)16(49-57(33,34)35)14(47-55(27,28)29)12(44-19)10-43-54(24,25)26/h11-20H,2-10H2,1H3,(H,21,22,23)(H,24,25,26)(H,27,28,29)(H,30,31,32)(H,33,34,35)(H,36,37,38)(H,39,40,41)/t11-,12-,13-,14+,15+,16+,17-,18-,19+,20+/m1/s1
InChIKey
VEFRVOHZHBKBTA-UVFFFCKLSA-N
Compound name
[(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5R,6S)-6-octylsulfanyl-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

1029.9163 Da
Monoisotopic Mass

-3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1030.9236 209.1
[M+Na]+ 1052.9055 217.9
[M-H]- 1028.9090 212.6
[M+NH4]+ 1047.9501 213.8
[M+K]+ 1068.8795 208.3
[M+H-H2O]+ 1012.9136 210.5
[M+HCOO]- 1074.9145 216.2
[M+CH3COO]- 1088.9302 219.7
[M+Na-2H]- 1050.8910 229.2
[M]+ 1029.9158 222.7
[M]- 1029.9168 222.7
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.