CID 5289009

Chebi:145588

Structural Information

Molecular Formula
C14H23NO15S
SMILES
CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@H]1O)COS(=O)(=O)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O
InChI
InChI=1S/C14H23NO15S/c1-3(16)15-5-10(6(17)4(28-13(5)23)2-27-31(24,25)26)29-14-9(20)7(18)8(19)11(30-14)12(21)22/h4-11,13-14,17-20,23H,2H2,1H3,(H,15,16)(H,21,22)(H,24,25,26)/t4-,5-,6+,7+,8+,9-,10-,11+,13-,14-/m1/s1
InChIKey
HMCUNCSRFXXUOR-YHCGEDBISA-N
Compound name
(2S,3S,4S,5R,6R)-6-[(2R,3R,4R,5R,6R)-3-acetamido-2,5-dihydroxy-6-(sulfooxymethyl)oxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

477.07883 Da
Monoisotopic Mass

-4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 478.086106 203.1
[M+Na]+ 500.068048 203.8
[M-H]- 476.071554 198.0
[M+NH4]+ 495.112653 203.1
[M+K]+ 516.041988 201.1
[M+H-H2O]+ 460.076090 193.9
[M+HCOO]- 522.077031 205.7
[M+CH3COO]- 536.092681 227.6
[M+Na-2H]- 498.053496 226.0
[M]+ 477.07828142 207.1
[M]- 477.07937858 207.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.