CID 484692

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

Structural Information

Molecular Formula
C26H50O33S7
SMILES
CCCCCCCCCCCCOCCO[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/C26H50O33S7/c1-2-3-4-5-6-7-8-9-10-11-12-48-13-14-49-25-23(58-65(42,43)44)21(56-63(36,37)38)19(17(52-25)15-50-60(27,28)29)54-26-24(59-66(45,46)47)22(57-64(39,40)41)20(55-62(33,34)35)18(53-26)16-51-61(30,31)32/h17-26H,2-16H2,1H3,(H,27,28,29)(H,30,31,32)(H,33,34,35)(H,36,37,38)(H,39,40,41)(H,42,43,44)(H,45,46,47)/t17-,18-,19-,20+,21+,22+,23-,24-,25-,26+/m1/s1
InChIKey
QDWUIPPSKMTUMC-NBAXBWOSSA-N
Compound name
[(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5R,6R)-6-(2-dodecoxyethoxy)-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

1
References

0
Patents

1114.028 Da
Monoisotopic Mass

-2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1115.0353 224.1
[M+Na]+ 1137.0172 231.8
[M-H]- 1113.0207 227.4
[M+NH4]+ 1132.0618 228.1
[M+K]+ 1152.9912 221.3
[M+H-H2O]+ 1097.0253 224.3
[M+HCOO]- 1159.0262 230.2
[M+CH3COO]- 1173.0419 233.6
[M+Na-2H]- 1135.0027 244.8
[M]+ 1114.0275 234.2
[M]- 1114.0285 234.2
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.