CID 50909794

1,3-alpha-d-mannosyl-1,2-alpha-d-mannosyl-1,2-alpha-d-mannosyl-d-mannose

Structural Information

Molecular Formula
C24H42O21
SMILES
C([C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)O[C@H]2[C@@H]([C@H](O[C@@H]([C@H]2O)O[C@H]3[C@H]([C@@H]([C@H](O[C@@H]3O[C@H]4[C@H]([C@@H]([C@H](OC4O)CO)O)O)CO)O)O)CO)O)O)O)O)O
InChI
InChI=1S/C24H42O21/c25-1-5-10(30)14(34)19(21(38)39-5)44-24-20(15(35)11(31)7(3-27)42-24)45-23-17(37)18(12(32)8(4-28)41-23)43-22-16(36)13(33)9(29)6(2-26)40-22/h5-38H,1-4H2/t5-,6-,7-,8-,9-,10-,11-,12-,13+,14+,15+,16+,17+,18+,19+,20+,21?,22-,23-,24-/m1/s1
InChIKey
NXPDEZAEUSDDQF-SHOVVSDRSA-N
Compound name
(3S,4S,5S,6R)-3-[(2R,3S,4S,5S,6R)-3-[(2R,3S,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(hydroxymethyl)oxane-2,4,5-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

19
Patents

666.22186 Da
Monoisotopic Mass

-7.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 667.22914 236.6
[M+Na]+ 689.21108 235.0
[M-H]- 665.21458 228.7
[M+NH4]+ 684.25568 235.4
[M+K]+ 705.18502 237.4
[M+H-H2O]+ 649.21912 234.8
[M+HCOO]- 711.22006 237.3
[M+CH3COO]- 725.23571 241.4
[M+Na-2H]- 687.19653 262.7
[M]+ 666.22131 230.8
[M]- 666.22241 230.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe