CID 203797

Sweroside aglycone

Structural Information

Molecular Formula

C₁₀H₁₂O₄

SMILES

C=C[C@@H]1[C@@H]2CCOC(=O)C2=CO[C@H]1O

InChI

InChI=1S/C10H12O4/c1-2-6-7-3-4-13-10(12)8(7)5-14-9(6)11/h2,5-7,9,11H,1,3-4H2/t6-,7+,9-/m1/s1

InChIKey

HBAKFDGYROBYSH-BKPPORCPSA-N

Compound name

(3R,4R,4aS)-4-ethenyl-3-hydroxy-4,4a,5,6-tetrahydro-3H-pyrano[3,4-c]pyran-8-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 196.07356 Da
Monoisotopic Mass: 0.7
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]+	197.080836	138.8
[M+Na]+	219.062778	146.1
[M-H]-	195.066284	143.1
[M+NH4]+	214.107383	156.1
[M+K]+	235.036718	145.9
[M+H-H2O]+	179.070820	133.5
[M+HCOO]-	241.071761	155.0
[M+CH3COO]-	255.087411	181.2
[M+Na-2H]-	217.048226	145.2
[M]+	196.07301142	137.2
[M]-	196.07410858	137.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe