CID 71720239

Chembl2303614

Structural Information

Molecular Formula
C19H33NO14S
SMILES
CC(=O)N[C@H]1[C@@H](O[C@@H]([C@@H]([C@@H]1COC[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)CO)O)O)CS(=O)(=O)O)CO)CO
InChI
InChI=1S/C19H33NO14S/c1-8(24)20-15-10(11(7-35(29,30)31)12(3-22)33-13(15)4-23)5-32-6-14-17(26)16(25)9(2-21)18(34-14)19(27)28/h9-18,21-23,25-26H,2-7H2,1H3,(H,20,24)(H,27,28)(H,29,30,31)/t9-,10-,11+,12+,13-,14-,15+,16-,17-,18-/m0/s1
InChIKey
OAEOAAHCJGWJIC-CEVJMMQXSA-N
Compound name
(2S,3S,4S,5R,6S)-6-[[(2R,3R,4S,5R,6S)-3-acetamido-2,6-bis(hydroxymethyl)-5-(sulfomethyl)oxan-4-yl]methoxymethyl]-4,5-dihydroxy-3-(hydroxymethyl)oxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

0
Patents

531.1622 Da
Monoisotopic Mass

-4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 532.16948 213.0
[M+Na]+ 554.15142 214.4
[M+NH4]+ 549.19602 220.8
[M+K]+ 570.12536 215.7
[M-H]- 530.15492 205.4
[M+Na-2H]- 552.13687 232.4
[M]+ 531.16165 210.8
[M]- 531.16275 210.8
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.