CID 69607982

Schembl5922264

Structural Information

Molecular Formula

C₁₀H₁₈O₇

SMILES

CCCCOC1[C@@H]([C@H]([C@@H]([C@H](O1)C(=O)O)O)O)O

InChI

InChI=1S/C10H18O7/c1-2-3-4-16-10-7(13)5(11)6(12)8(17-10)9(14)15/h5-8,10-13H,2-4H2,1H3,(H,14,15)/t5-,6-,7+,8-,10?/m0/s1

InChIKey

URUUTUFAIZAMFP-NMLRKWPISA-N

Compound name

(2S,3S,4S,5R)-6-butoxy-3,4,5-trihydroxyoxane-2-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 1
Patents: 250.10526 Da
Monoisotopic Mass: -0.6
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]+	251.112536	153.3
[M+Na]+	273.094478	158.6
[M-H]-	249.097984	152.0
[M+NH4]+	268.139083	166.7
[M+K]+	289.068418	158.4
[M+H-H2O]+	233.102520	148.0
[M+HCOO]-	295.103461	166.7
[M+CH3COO]-	309.119111	186.0
[M+Na-2H]-	271.079926	153.6
[M]+	250.10471142	153.0
[M]-	250.10580858	153.0

Literature stripe

literature stripe

Patent stripe

patents stripe