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]+ 937.154376 276.5
[M+Na]+ 959.136318 274.9
[M-H]- 935.139824 277.7
[M+NH4]+ 954.180923 277.5
[M+K]+ 975.110258 273.8
[M+H-H2O]+ 919.144360 274.4
[M+HCOO]- 981.145301 278.3
[M+CH3COO]- 995.160951 281.1
[M+Na-2H]- 957.121766 306.8
[M]+ 936.14655142 280.5
[M]- 936.14764858 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.