CID 56927981

G67380mh

Structural Information

Molecular Formula
C28H48N2O27S2
SMILES
CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@H]2[C@H]([C@H](O[C@H]([C@@H]2O)O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)NC(=O)C)O[C@H]4[C@H]([C@H](OC([C@@H]4O)O)CO)O)COS(=O)(=O)O)CO)O)COS(=O)(=O)O)O)O
InChI
InChI=1S/C28H48N2O27S2/c1-7(33)29-13-18(38)15(35)11(5-49-58(43,44)45)53-26(13)57-24-17(37)10(4-32)52-28(21(24)41)55-22-12(6-50-59(46,47)48)54-27(14(19(22)39)30-8(2)34)56-23-16(36)9(3-31)51-25(42)20(23)40/h9-28,31-32,35-42H,3-6H2,1-2H3,(H,29,33)(H,30,34)(H,43,44,45)(H,46,47,48)/t9-,10-,11-,12-,13-,14-,15-,16+,17+,18-,19-,20-,21-,22-,23+,24+,25?,26+,27+,28+/m1/s1
InChIKey
YQKNCCREYRQTLA-DXEUWILZSA-N
Compound name
[(2R,3S,4R,5R,6S)-5-acetamido-3-[(2S,3R,4S,5S,6R)-4-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(sulfooxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-[(3R,4S,5S,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxyoxan-2-yl]methyl hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

908.1886 Da
Monoisotopic Mass

-9.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 909.19588 275.0
[M+Na]+ 931.17782 274.6
[M-H]- 907.18132 273.8
[M+NH4]+ 926.22242 275.8
[M+K]+ 947.15176 273.7
[M+H-H2O]+ 891.18586 273.4
[M+HCOO]- 953.18680 276.7
[M+CH3COO]- 967.20245 279.6
[M+Na-2H]- 929.16327 304.1
[M]+ 908.18805 278.1
[M]- 908.18915 278.1
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.