CID 475565

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

Structural Information

Molecular Formula
C30H58O31S8
SMILES
CCCCCCCCCCCCCCCCCCS[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/C30H58O31S8/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-62-30-28(61-69(49,50)51)25(58-66(40,41)42)23(21(55-30)19-52-63(31,32)33)56-29-27(60-68(46,47)48)26(59-67(43,44)45)24(57-65(37,38)39)22(54-29)20-53-64(34,35)36/h21-30H,2-20H2,1H3,(H,31,32,33)(H,34,35,36)(H,37,38,39)(H,40,41,42)(H,43,44,45)(H,46,47,48)(H,49,50,51)/t21-,22-,23-,24+,25+,26+,27-,28-,29+,30+/m1/s1
InChIKey
NRTCLCURZLSOFE-DGKCMDHPSA-N
Compound name
[(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5R,6S)-6-octadecylsulfanyl-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

1170.0728 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1171.0801 226.7
[M+Na]+ 1193.0620 235.5
[M-H]- 1169.0655 230.2
[M+NH4]+ 1188.1066 231.3
[M+K]+ 1209.0360 225.1
[M+H-H2O]+ 1153.0701 227.5
[M+HCOO]- 1215.0710 233.2
[M+CH3COO]- 1229.0867 236.4
[M+Na-2H]- 1191.0475 247.4
[M]+ 1170.0723 240.3
[M]- 1170.0733 240.3
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.