CID 70788977

Chebi:232694

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)OC[C@@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)NC(=O)C)O)COS(=O)(=O)O)O)O)O)O
InChI
InChI=1S/C25H42N2O22S/c1-7(29)26-13-9(31)3-25(24(39)40,49-21(13)15(33)10(32)4-28)44-5-11-16(34)18(36)19(37)23(47-11)48-20-12(6-45-50(41,42)43)46-22(38)14(17(20)35)27-8(2)30/h9-23,28,31-38H,3-6H2,1-2H3,(H,26,29)(H,27,30)(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
PKSDBRRDHFCYJN-LURNZOHQSA-N
Compound name
(2R,4S,5R,6R)-5-acetamido-2-[[(2R,3R,4S,5R,6S)-6-[(2R,3S,4R,5R,6R)-5-acetamido-4,6-dihydroxy-2-(sulfooxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-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 246.5
[M+Na]+ 777.18422 244.0
[M-H]- 753.18772 245.0
[M+NH4]+ 772.22882 246.6
[M+K]+ 793.15816 243.0
[M+H-H2O]+ 737.19226 239.0
[M+HCOO]- 799.19320 248.1
[M+CH3COO]- 813.20885 251.8
[M+Na-2H]- 775.16967 276.4
[M]+ 754.19445 251.9
[M]- 754.19555 251.9
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.