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 215.6
[M+Na]+ 554.15142 216.8
[M-H]- 530.15492 210.6
[M+NH4]+ 549.19602 215.8
[M+K]+ 570.12536 213.2
[M+H-H2O]+ 514.15946 205.9
[M+HCOO]- 576.16040 218.1
[M+CH3COO]- 590.17605 238.8
[M+Na-2H]- 552.13687 239.2
[M]+ 531.16165 220.8
[M]- 531.16275 220.8
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.