CID 22833581

O-b-d-gal-(1->3)-o-[o-b-d-gal-(1->4)-2-(acetylamino)-2-deoxy-b-d-glc-(1->6)]-2-(acetylamino)-2-deoxy- d-galactose

Structural Information

Molecular Formula
C28H48N2O21
SMILES
CC(=O)N[C@@H]1[C@H](C([C@H](O[C@H]1OC[C@H]([C@@H]([C@@H](C(C=O)NC(=O)C)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)O)O)CO)O[C@H]3[C@@H](C(C([C@H](O3)CO)O)O)O)O
InChI
InChI=1S/C28H48N2O21/c1-8(35)29-10(3-31)24(50-27-22(44)20(42)17(39)12(4-32)47-27)16(38)11(37)7-46-26-15(30-9(2)36)19(41)25(14(6-34)49-26)51-28-23(45)21(43)18(40)13(5-33)48-28/h3,10-28,32-34,37-45H,4-7H2,1-2H3,(H,29,35)(H,30,36)/t10?,11-,12-,13-,14-,15-,16+,17+,18?,19-,20+,21?,22-,23-,24-,25?,26-,27+,28+/m1/s1
InChIKey
HKHAQIZMVCMZAO-KMKHDUTPSA-N
Compound name
N-[(2R,3R,4R,6R)-2-[(2R,3S,4R)-5-acetamido-2,3-dihydroxy-6-oxo-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexoxy]-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

748.27496 Da
Monoisotopic Mass

-8.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 749.28224 259.0
[M+Na]+ 771.26418 254.2
[M-H]- 747.26768 256.4
[M+NH4]+ 766.30878 258.1
[M+K]+ 787.23812 256.1
[M+H-H2O]+ 731.27222 250.5
[M+HCOO]- 793.27316 259.3
[M+CH3COO]- 807.28881 262.8
[M+Na-2H]- 769.24963 289.5
[M]+ 748.27441 262.2
[M]- 748.27551 262.2
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.