CID 475768

Sporovexin b

Structural Information

Molecular Formula

C₁₂H₁₄O₆

SMILES

CC(C(COC1=CC=C(C=C1)C(=O)O)O)C(=O)O

InChI

InChI=1S/C12H14O6/c1-7(11(14)15)10(13)6-18-9-4-2-8(3-5-9)12(16)17/h2-5,7,10,13H,6H2,1H3,(H,14,15)(H,16,17)

InChIKey

ZWLHAEAWGFIHEL-UHFFFAOYSA-N

Compound name

4-(3-carboxy-2-hydroxybutoxy)benzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 254.07904 Da
Monoisotopic Mass: 0.9
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]+	255.08632	154.2
[M+Na]+	277.06826	158.9
[M-H]-	253.07176	153.5
[M+NH4]+	272.11286	168.4
[M+K]+	293.04220	158.0
[M+H-H2O]+	237.07630	148.2
[M+HCOO]-	299.07724	170.9
[M+CH3COO]-	313.09289	188.5
[M+Na-2H]-	275.05371	153.8
[M]+	254.07849	154.6
[M]-	254.07959	154.6

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.