CID 146672379

Oligosaccharide c6s-3

Structural Information

Molecular Formula
C22H36N2O23S2
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)COS(=O)(=O)O)O)O)O)COS(=O)(=O)O)O)O
InChI
InChI=1S/C22H36N2O23S2/c1-5(25)23-9-13(29)11(27)7(3-41-48(35,36)37)44-21(9)46-17-14(30)15(31)22(47-18(17)19(32)33)45-16-10(24-6(2)26)20(34)43-8(12(16)28)4-42-49(38,39)40/h7-18,20-22,27-31,34H,3-4H2,1-2H3,(H,23,25)(H,24,26)(H,32,33)(H,35,36,37)(H,38,39,40)/t7-,8-,9-,10-,11+,12+,13-,14-,15-,16-,17+,18-,20?,21+,22-/m1/s1
InChIKey
JYUWZQTYAWSZTE-CBMSEYHFSA-N
Compound name
(2R,3S,4R,5R,6R)-3-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(sulfooxymethyl)oxan-2-yl]oxy-6-[(3R,4R,5R,6R)-3-acetamido-2,5-dihydroxy-6-(sulfooxymethyl)oxan-4-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

760.11505 Da
Monoisotopic Mass

-8.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 761.12233 245.3
[M+Na]+ 783.10427 245.0
[M-H]- 759.10777 243.8
[M+NH4]+ 778.14887 246.1
[M+K]+ 799.07821 242.7
[M+H-H2O]+ 743.11231 240.0
[M+HCOO]- 805.11325 247.7
[M+CH3COO]- 819.12890 251.4
[M+Na-2H]- 781.08972 272.7
[M]+ 760.11450 251.9
[M]- 760.11560 251.9
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.