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]+ 1140.233676 316.1
[M+Na]+ 1162.215618 313.9
[M-H]- 1138.219124 320.4
[M+NH4]+ 1157.260223 317.4
[M+K]+ 1178.189558 313.7
[M+H-H2O]+ 1122.223660 316.0
[M+HCOO]- 1184.224601 317.2
[M+CH3COO]- 1198.240251 318.9
[M+Na-2H]- 1160.201066 350.2
[M]+ 1139.22585142 317.5
[M]- 1139.22694858 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