CID 119058384

Dihydroacarbose

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]([C@@H](CO)O)[C@@H]([C@H](C=O)O)O)CO)O)O)N[C@H]3CC([C@H]([C@@H]([C@H]3O)O)O)CO
InChI
InChI=1S/C25H45NO18/c1-7-13(26-9-2-8(3-27)14(33)18(37)15(9)34)17(36)20(39)24(41-7)44-23-12(6-30)42-25(21(40)19(23)38)43-22(11(32)5-29)16(35)10(31)4-28/h4,7-27,29-40H,2-3,5-6H2,1H3/t7-,8?,9+,10+,11-,12-,13-,14-,15+,16-,17+,18+,19-,20-,21-,22-,23-,24-,25-/m1/s1
InChIKey
BJUUWTJVTADRIC-CNFUEUFMSA-N
Compound name
(2R,3R,4R,5R)-4-[(2R,3R,4R,5S,6R)-5-[(2R,3R,4S,5S,6R)-3,4-dihydroxy-6-methyl-5-[[(1S,2S,3S,4R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]amino]oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,5,6-tetrahydroxyhexanal
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

25
Patents

647.2637 Da
Monoisotopic Mass

-7.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 648.27098 235.7
[M+Na]+ 670.25292 236.5
[M+NH4]+ 665.29752 236.4
[M+K]+ 686.22686 239.6
[M-H]- 646.25642 229.3
[M+Na-2H]- 668.23837 256.3
[M]+ 647.26315 234.5
[M]- 647.26425 234.5
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