CID 3068337

Methanone, (4-((2-(acetylamino)-2-deoxy-beta-d-glucopyranosyl)oxy)-3-methylphenyl)(2-methylphenyl)-

Structural Information

Molecular Formula
C23H27NO7
SMILES
CC1=CC=CC=C1C(=O)C2=CC(=C(C=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)NC(=O)C)C
InChI
InChI=1S/C23H27NO7/c1-12-6-4-5-7-16(12)20(27)15-8-9-17(13(2)10-15)30-23-19(24-14(3)26)22(29)21(28)18(11-25)31-23/h4-10,18-19,21-23,25,28-29H,11H2,1-3H3,(H,24,26)/t18-,19-,21-,22-,23-/m1/s1
InChIKey
KPVMLFDVGMIAIT-VYFVWBTQSA-N
Compound name
N-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[2-methyl-4-(2-methylbenzoyl)phenoxy]oxan-3-yl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

429.17874 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 430.18602 203.2
[M+Na]+ 452.16796 213.3
[M+NH4]+ 447.21256 206.6
[M+K]+ 468.14190 209.9
[M-H]- 428.17146 207.3
[M+Na-2H]- 450.15341 205.7
[M]+ 429.17819 205.3
[M]- 429.17929 205.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.