CID 54758701

Neo-lambda-carrabiose

Structural Information

Molecular Formula
C12H22O20S3
SMILES
C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O)OS(=O)(=O)O)O[C@@H]2[C@@H]([C@H]([C@H]([C@H](O2)COS(=O)(=O)O)O)O)OS(=O)(=O)O)O)O
InChI
InChI=1S/C12H22O20S3/c13-1-3-6(15)8(10(11(17)28-3)32-35(24,25)26)30-12-9(31-34(21,22)23)7(16)5(14)4(29-12)2-27-33(18,19)20/h3-17H,1-2H2,(H,18,19,20)(H,21,22,23)(H,24,25,26)/t3-,4-,5+,6+,7+,8+,9-,10-,11-,12-/m1/s1
InChIKey
RHDWPJKPWCDPBP-WSWWMNSNSA-N
Compound name
[(2R,3R,4S,5R,6R)-2-[(2R,3R,4S,5S,6R)-2,5-dihydroxy-6-(hydroxymethyl)-3-sulfooxyoxan-4-yl]oxy-4,5-dihydroxy-6-(sulfooxymethyl)oxan-3-yl] hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

581.98663 Da
Monoisotopic Mass

-5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 582.99391 204.7
[M+Na]+ 604.97585 208.0
[M+NH4]+ 600.02045 205.5
[M+K]+ 620.94979 210.6
[M-H]- 580.97935 198.0
[M+Na-2H]- 602.96130 228.2
[M]+ 581.98608 203.2
[M]- 581.98718 203.2
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.