CID 16077361

A-d-ggucopyranoside, (1r,2r,3r,4r,5r)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl 2-deoxy-2-[[4-(dimethylamino)benzoyl]amino]-

Structural Information

Molecular Formula
C22H34N2O10
SMILES
CN(C)C1=CC=C(C=C1)C(=O)N[C@@H]2[C@H]([C@@H]([C@H](O[C@@H]2OC3C[C@@H]([C@H]([C@H]([C@H]3O)O)O)CO)CO)O)O
InChI
InChI=1S/C22H34N2O10/c1-24(2)12-5-3-10(4-6-12)21(32)23-15-19(30)18(29)14(9-26)34-22(15)33-13-7-11(8-25)16(27)20(31)17(13)28/h3-6,11,13-20,22,25-31H,7-9H2,1-2H3,(H,23,32)/t11-,13?,14-,15-,16-,17+,18-,19-,20-,22+/m1/s1
InChIKey
OBFSCCMYEASOPM-DSIQAJPNSA-N
Compound name
N-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(2R,3R,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxyoxan-3-yl]-4-(dimethylamino)benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

486.22134 Da
Monoisotopic Mass

-1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 487.22862 212.5
[M+Na]+ 509.21056 212.2
[M-H]- 485.21406 214.1
[M+NH4]+ 504.25516 213.6
[M+K]+ 525.18450 213.0
[M+H-H2O]+ 469.21860 203.8
[M+HCOO]- 531.21954 218.4
[M+CH3COO]- 545.23519 239.4
[M+Na-2H]- 507.19601 205.6
[M]+ 486.22079 208.3
[M]- 486.22189 208.3
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.