CID 4369025

Dihydro-acarbose

Structural Information

Molecular Formula
C25H45NO18
SMILES
C[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)O)O[C@@H]3[C@H](O[C@@H]([C@@H]([C@H]3O)O)O)CO)CO)O)O)N[C@H]4C[C@@H]([C@H]([C@@H]([C@H]4O)O)O)CO
InChI
InChI=1S/C25H45NO18/c1-6-11(26-8-2-7(3-27)12(30)15(33)13(8)31)14(32)19(37)24(40-6)43-22-10(5-29)42-25(20(38)17(22)35)44-21-9(4-28)41-23(39)18(36)16(21)34/h6-39H,2-5H2,1H3/t6-,7-,8+,9-,10-,11-,12-,13+,14+,15+,16-,17-,18-,19-,20-,21-,22-,23+,24-,25-/m1/s1
InChIKey
CUAQESWNTOXZJZ-RTNAABQMSA-N
Compound name
(2S,3R,4R,5S,6R)-5-[(2R,3R,4R,5S,6R)-5-[(2R,3R,4S,5S,6R)-3,4-dihydroxy-6-methyl-5-[[(1S,2S,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]amino]oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(hydroxymethyl)oxane-2,3,4-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

647.2637 Da
Monoisotopic Mass

-7.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 648.27098 234.6
[M+Na]+ 670.25292 233.9
[M-H]- 646.25642 226.6
[M+NH4]+ 665.29752 233.6
[M+K]+ 686.22686 235.9
[M+H-H2O]+ 630.26096 229.5
[M+HCOO]- 692.26190 235.5
[M+CH3COO]- 706.27755 239.7
[M+Na-2H]- 668.23837 262.5
[M]+ 647.26315 231.6
[M]- 647.26425 231.6
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

No patent data available for this compound.