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 236.6
[M+Na]+ 783.10427 239.5
[M+NH4]+ 778.14887 238.6
[M+K]+ 799.07821 242.4
[M-H]- 759.10777 231.5
[M+Na-2H]- 781.08972 264.2
[M]+ 760.11450 236.7
[M]- 760.11560 236.7
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.