CID 73229629

(s)-mandelic acid o-beta-d-glucopyranoside

Structural Information

Molecular Formula

C₁₄H₁₈O₈

SMILES

C1=CC=C(C=C1)C(C(=O)O)OC2C(C(C(C(O2)CO)O)O)O

InChI

InChI=1S/C14H18O8/c15-6-8-9(16)10(17)11(18)14(21-8)22-12(13(19)20)7-4-2-1-3-5-7/h1-5,8-12,14-18H,6H2,(H,19,20)

InChIKey

PRBPGFIPERGSFI-UHFFFAOYSA-N

Compound name

2-phenyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 3
Patents: 314.10016 Da
Monoisotopic Mass: -0.9
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]+	315.107436	167.5
[M+Na]+	337.089378	171.2
[M-H]-	313.092884	167.9
[M+NH4]+	332.133983	176.7
[M+K]+	353.063318	170.5
[M+H-H2O]+	297.097420	160.7
[M+HCOO]-	359.098361	178.7
[M+CH3COO]-	373.114011	195.5
[M+Na-2H]-	335.074826	166.6
[M]+	314.09961142	165.1
[M]-	314.10070858	165.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe