CID 124202081

4-hydroxy-5-(phenyl)-valeric acid-o-sulphate

Structural Information

Molecular Formula

C₁₁H₁₄O₆S

SMILES

C1=CC=C(C=C1)CC(CCC(=O)OS(=O)(=O)O)O

InChI

InChI=1S/C11H14O6S/c12-10(8-9-4-2-1-3-5-9)6-7-11(13)17-18(14,15)16/h1-5,10,12H,6-8H2,(H,14,15,16)

InChIKey

ZCVMPBGBUWWKNR-UHFFFAOYSA-N

Compound name

sulfo 4-hydroxy-5-phenylpentanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 274.05112 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]+	275.058396	158.2
[M+Na]+	297.040338	163.6
[M-H]-	273.043844	158.7
[M+NH4]+	292.084943	172.8
[M+K]+	313.014278	161.3
[M+H-H2O]+	257.048380	152.1
[M+HCOO]-	319.049321	172.0
[M+CH3COO]-	333.064971	187.4
[M+Na-2H]-	295.025786	160.3
[M]+	274.05057142	161.8
[M]-	274.05166858	161.8

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.