CID 51136574

Chembl4872574

Structural Information

Molecular Formula

C₁₄H₁₉NO₇

SMILES

C1=CC=C(C=C1)[C@H](C(=O)N)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O

InChI

InChI=1S/C14H19NO7/c15-13(20)12(7-4-2-1-3-5-7)22-14-11(19)10(18)9(17)8(6-16)21-14/h1-5,8-12,14,16-19H,6H2,(H2,15,20)/t8-,9-,10+,11-,12-,14+/m1/s1

InChIKey

SKIWWRXWLIRPOP-SGYGPSCOSA-N

Compound name

(2R)-2-phenyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 5
References: 0
Patents: 313.11615 Da
Monoisotopic Mass: -1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	314.123426	169.6
[M+Na]+	336.105368	173.1
[M-H]-	312.108874	170.8
[M+NH4]+	331.149973	179.1
[M+K]+	352.079308	172.2
[M+H-H2O]+	296.113410	162.3
[M+HCOO]-	358.114351	182.5
[M+CH3COO]-	372.130001	200.3
[M+Na-2H]-	334.090816	168.3
[M]+	313.11560142	165.9
[M]-	313.11669858	165.9

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.