CID 3068336

Methanone, (4-((2-(acetylamino)-2-deoxy-beta-d-glucopyranosyl)oxy)phenyl)(2-chlorophenyl)-

Structural Information

Molecular Formula
C21H22ClNO7
SMILES
CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1OC2=CC=C(C=C2)C(=O)C3=CC=CC=C3Cl)CO)O)O
InChI
InChI=1S/C21H22ClNO7/c1-11(25)23-17-20(28)19(27)16(10-24)30-21(17)29-13-8-6-12(7-9-13)18(26)14-4-2-3-5-15(14)22/h2-9,16-17,19-21,24,27-28H,10H2,1H3,(H,23,25)/t16-,17-,19-,20-,21-/m1/s1
InChIKey
XZECAAXYABUBCD-XGAGZNTDSA-N
Compound name
N-[(2S,3R,4R,5S,6R)-2-[4-(2-chlorobenzoyl)phenoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

435.1085 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 436.11578 198.6
[M+Na]+ 458.09772 203.4
[M-H]- 434.10122 205.0
[M+NH4]+ 453.14232 205.0
[M+K]+ 474.07166 200.4
[M+H-H2O]+ 418.10576 190.6
[M+HCOO]- 480.10670 208.4
[M+CH3COO]- 494.12235 224.9
[M+Na-2H]- 456.08317 196.2
[M]+ 435.10795 200.2
[M]- 435.10905 200.2
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.