CID 168499373

Chebi:197340

Structural Information

Molecular Formula
C25H42N2O22S
SMILES
CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)O[C@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)O[C@@H]3[C@H](OC([C@@H]([C@H]3O)NC(=O)C)O)COS(=O)(=O)O)CO)O
InChI
InChI=1S/C25H42N2O22S/c1-7(30)26-13-9(32)3-25(24(39)40,49-21(13)15(34)10(33)4-28)48-20-11(5-29)46-23(18(37)17(20)36)47-19-12(6-44-50(41,42)43)45-22(38)14(16(19)35)27-8(2)31/h9-23,28-29,32-38H,3-6H2,1-2H3,(H,26,30)(H,27,31)(H,39,40)(H,41,42,43)/t9-,10+,11+,12+,13+,14+,15+,16+,17+,18+,19+,20-,21+,22?,23-,25+/m0/s1
InChIKey
YJVPINIUOLHXAF-XQCNPUDTSA-N
Compound name
(2S,4S,5R,6R)-5-acetamido-2-[(2R,3R,4R,5R,6S)-6-[(2R,3S,4R,5R)-5-acetamido-4,6-dihydroxy-2-(sulfooxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

754.195 Da
Monoisotopic Mass

-8.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 755.20228 240.6
[M+Na]+ 777.18422 242.4
[M+NH4]+ 772.22882 242.5
[M+K]+ 793.15816 245.5
[M-H]- 753.18772 235.4
[M+Na-2H]- 775.16967 266.7
[M]+ 754.19445 240.7
[M]- 754.19555 240.7
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.