CID 172638735

Chebi:232698

Structural Information

Molecular Formula
C28H48N2O24S
SMILES
CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)COS(=O)(=O)O)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)O)NC(=O)C)O)O
InChI
InChI=1S/C28H48N2O24S/c1-7(34)29-13-17(38)22(11(5-33)48-25(13)43)52-28-21(42)24(16(37)10(4-32)50-28)54-26-14(30-8(2)35)18(39)23(12(51-26)6-47-55(44,45)46)53-27-20(41)19(40)15(36)9(3-31)49-27/h9-28,31-33,36-43H,3-6H2,1-2H3,(H,29,34)(H,30,35)(H,44,45,46)/t9-,10-,11-,12-,13-,14-,15+,16+,17-,18-,19+,20-,21-,22-,23-,24+,25-,26+,27+,28+/m1/s1
InChIKey
PDLRWDNNULMNFY-AVWCGHAOSA-N
Compound name
[(2R,3S,4R,5R,6S)-5-acetamido-6-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-5-acetamido-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

828.23175 Da
Monoisotopic Mass

-8.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 829.23903 269.0
[M+Na]+ 851.22097 267.1
[M-H]- 827.22447 265.5
[M+NH4]+ 846.26557 268.8
[M+K]+ 867.19491 268.2
[M+H-H2O]+ 811.22901 266.3
[M+HCOO]- 873.22995 269.9
[M+CH3COO]- 887.24560 273.1
[M+Na-2H]- 849.20642 298.7
[M]+ 828.23120 270.2
[M]- 828.23230 270.2
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.