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 201.1
[M+Na]+ 604.97585 205.4
[M-H]- 580.97935 197.6
[M+NH4]+ 600.02045 202.4
[M+K]+ 620.94979 199.1
[M+H-H2O]+ 564.98389 195.5
[M+HCOO]- 626.98483 205.1
[M+CH3COO]- 641.00048 235.0
[M+Na-2H]- 602.96130 219.7
[M]+ 581.98608 204.9
[M]- 581.98718 204.9
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.