CID 72569818

3-hydroxy-4-butanolide

Structural Information

Molecular Formula

C₁₀H₁₆O₈

SMILES

C1C(COC1=O)OC2C(C(C(C(O2)CO)O)O)O

InChI

InChI=1S/C10H16O8/c11-2-5-7(13)8(14)9(15)10(18-5)17-4-1-6(12)16-3-4/h4-5,7-11,13-15H,1-3H2

InChIKey

MQEPWBMWFIVRPS-UHFFFAOYSA-N

Compound name

4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-one

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 36
References: 103
Patents: 264.0845 Da
Monoisotopic Mass: -2.4
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]+	265.09178	153.7
[M+Na]+	287.07372	159.0
[M-H]-	263.07722	156.3
[M+NH4]+	282.11832	166.6
[M+K]+	303.04766	159.5
[M+H-H2O]+	247.08176	148.9
[M+HCOO]-	309.08270	166.6
[M+CH3COO]-	323.09835	185.9
[M+Na-2H]-	285.05917	154.2
[M]+	264.08395	152.0
[M]-	264.08505	152.0

Literature stripe

literature stripe

Patent stripe

patents stripe