CID 146672375

Oligosaccharide ds-5

Structural Information

Molecular Formula
C36H57N3O34S2
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](O[C@@H]([C@@H]3OS(=O)(=O)O)CO)O[C@H]4[C@@H]([C@H]([C@@H](O[C@H]4C(=O)O)O[C@H]5[C@H]([C@H](OC([C@@H]5NC(=O)C)O)CO)OS(=O)(=O)O)O)O)NC(=O)C)O)O)CO)O)O
InChI
InChI=1S/C36H57N3O34S2/c1-7(43)37-13-17(47)16(46)10(4-40)64-33(13)68-26-18(48)21(51)36(71-28(26)30(52)53)67-25-15(39-9(3)45)34(65-12(6-42)23(25)73-75(60,61)62)69-27-19(49)20(50)35(70-29(27)31(54)55)66-24-14(38-8(2)44)32(56)63-11(5-41)22(24)72-74(57,58)59/h10-29,32-36,40-42,46-51,56H,4-6H2,1-3H3,(H,37,43)(H,38,44)(H,39,45)(H,52,53)(H,54,55)(H,57,58,59)(H,60,61,62)/t10-,11-,12-,13-,14-,15-,16+,17-,18-,19-,20-,21-,22+,23+,24-,25-,26+,27+,28-,29-,32?,33+,34+,35-,36-/m1/s1
InChIKey
JPDWLRJMWHYFTN-LYWAPBACSA-N
Compound name
(2R,3S,4R,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-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

1139.2264 Da
Monoisotopic Mass

-11.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1140.2337 316.1
[M+Na]+ 1162.2156 313.9
[M-H]- 1138.2191 320.4
[M+NH4]+ 1157.2602 317.4
[M+K]+ 1178.1896 313.7
[M+H-H2O]+ 1122.2237 316.0
[M+HCOO]- 1184.2246 317.2
[M+CH3COO]- 1198.2403 318.9
[M+Na-2H]- 1160.2011 350.2
[M]+ 1139.2259 317.5
[M]- 1139.2269 317.5
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

patents stripe