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 202.7
[M+Na]+ 452.16796 206.6
[M-H]- 428.17146 209.1
[M+NH4]+ 447.21256 208.5
[M+K]+ 468.14190 204.9
[M+H-H2O]+ 412.17600 193.4
[M+HCOO]- 474.17694 216.0
[M+CH3COO]- 488.19259 228.8
[M+Na-2H]- 450.15341 198.7
[M]+ 429.17819 202.7
[M]- 429.17929 202.7
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.