CID 16218898

3-acetyl-7-(beta-d-glucopyranosyloxy)-2h-1-benzopyran-2-one

Structural Information

Molecular Formula

SMILES

CC(=O)C1=CC2=C(C=C(C=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)OC1=O

InChI

InChI=1S/C17H18O9/c1-7(19)10-4-8-2-3-9(5-11(8)25-16(10)23)24-17-15(22)14(21)13(20)12(6-18)26-17/h2-5,12-15,17-18,20-22H,6H2,1H3/t12-,13-,14+,15-,17-/m1/s1

InChIKey

KYVGMGQCZKBVDT-OWVAZHOYSA-N

Compound name

3-acetyl-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one

Related CIDs

2D Structure

1
Annotation Hits: 2
References: 153
Patents: 366.0951 Da
Monoisotopic Mass: -0.8
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]+	367.10238	179.1
[M+Na]+	389.08432	186.2
[M-H]-	365.08782	183.5
[M+NH4]+	384.12892	187.2
[M+K]+	405.05826	186.3
[M+H-H2O]+	349.09236	171.6
[M+HCOO]-	411.09330	190.6
[M+CH3COO]-	425.10895	210.6
[M+Na-2H]-	387.06977	180.4
[M]+	366.09455	181.9
[M]-	366.09565	181.9

Literature stripe

Patent stripe