CID 122197543

Chembl3707304

Structural Information

Molecular Formula
C16H27NO15S
SMILES
CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@H]1OC)CO)OS(=O)(=O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@@H](O2)C(=O)O)OC)O)O
InChI
InChI=1S/C16H27NO15S/c1-5(19)17-7-11(10(32-33(24,25)26)6(4-18)29-15(7)28-3)30-16-9(21)8(20)12(27-2)13(31-16)14(22)23/h6-13,15-16,18,20-21H,4H2,1-3H3,(H,17,19)(H,22,23)(H,24,25,26)/t6-,7-,8-,9-,10+,11-,12+,13-,15-,16-/m1/s1
InChIKey
FPJHWYCPAOPVIV-VOZMEZHOSA-N
Compound name
(2R,3S,4R,5R,6R)-6-[(2R,3R,4R,5R,6R)-5-acetamido-2-(hydroxymethyl)-6-methoxy-3-sulfooxyoxan-4-yl]oxy-4,5-dihydroxy-3-methoxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

2808
Patents

505.11014 Da
Monoisotopic Mass

-4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 506.11742 210.7
[M+Na]+ 528.09936 211.7
[M-H]- 504.10286 206.0
[M+NH4]+ 523.14396 210.8
[M+K]+ 544.07330 201.5
[M+H-H2O]+ 488.10740 190.5
[M+HCOO]- 550.10834 213.3
[M+CH3COO]- 564.12399 235.9
[M+Na-2H]- 526.08481 233.6
[M]+ 505.10959 215.1
[M]- 505.11069 215.1
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

patents stripe