CID 16077363

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

Structural Information

Molecular Formula
C21H28F3NO10
SMILES
C1[C@@H]([C@H]([C@H]([C@H](C1O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)NC(=O)C3=CC=C(C=C3)C(F)(F)F)O)O)O)CO
InChI
InChI=1S/C21H28F3NO10/c22-21(23,24)10-3-1-8(2-4-10)19(33)25-13-17(31)16(30)12(7-27)35-20(13)34-11-5-9(6-26)14(28)18(32)15(11)29/h1-4,9,11-18,20,26-32H,5-7H2,(H,25,33)/t9-,11?,12-,13-,14-,15+,16-,17-,18-,20+/m1/s1
InChIKey
RWXMBBDHLYKVGA-ALSLUOGUSA-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-(trifluoromethyl)benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

511.16653 Da
Monoisotopic Mass

-1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 512.17381 213.9
[M+Na]+ 534.15575 215.4
[M-H]- 510.15925 210.6
[M+NH4]+ 529.20035 213.8
[M+K]+ 550.12969 214.2
[M+H-H2O]+ 494.16379 203.8
[M+HCOO]- 556.16473 214.0
[M+CH3COO]- 570.18038 235.6
[M+Na-2H]- 532.14120 207.5
[M]+ 511.16598 205.2
[M]- 511.16708 205.2
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.