CID 146672377

Oligosaccharide ds-4

Structural Information

Molecular Formula
C28H44N2O29S2
SMILES
CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@H]1O[C@H]2[C@@H]([C@H]([C@@H](O[C@H]2C(=O)O)O[C@H]3[C@H]([C@H](OC([C@@H]3NC(=O)C)O)CO)OS(=O)(=O)O)O)O)CO)OS(=O)(=O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@@H](O4)C(=O)O)O)O)O
InChI
InChI=1S/C28H44N2O29S2/c1-5(33)29-9-18(16(58-60(45,46)47)7(3-31)51-25(9)44)53-28-15(39)13(37)20(22(57-28)24(42)43)55-26-10(30-6(2)34)19(17(8(4-32)52-26)59-61(48,49)50)54-27-14(38)11(35)12(36)21(56-27)23(40)41/h7-22,25-28,31-32,35-39,44H,3-4H2,1-2H3,(H,29,33)(H,30,34)(H,40,41)(H,42,43)(H,45,46,47)(H,48,49,50)/t7-,8-,9-,10-,11+,12+,13-,14-,15-,16+,17+,18-,19-,20+,21-,22-,25?,26+,27-,28-/m1/s1
InChIKey
IEQBVJNSCPUISF-LVHQNXSRSA-N
Compound name
(2R,3S,4S,5R,6R)-6-[(2S,3R,4R,5R,6R)-3-acetamido-2-[(2R,3S,4R,5R,6R)-6-[(3R,4R,5R,6R)-3-acetamido-2-hydroxy-6-(hydroxymethyl)-5-sulfooxyoxan-4-yl]oxy-2-carboxy-4,5-dihydroxyoxan-3-yl]oxy-6-(hydroxymethyl)-5-sulfooxyoxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

936.1471 Da
Monoisotopic Mass

-9.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 937.15438 276.5
[M+Na]+ 959.13632 274.9
[M-H]- 935.13982 277.7
[M+NH4]+ 954.18092 277.5
[M+K]+ 975.11026 273.8
[M+H-H2O]+ 919.14436 274.4
[M+HCOO]- 981.14530 278.3
[M+CH3COO]- 995.16095 281.1
[M+Na-2H]- 957.12177 306.8
[M]+ 936.14655 280.5
[M]- 936.14765 280.5
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.