CID 73981563

Cryptamygin b

Structural Information

Molecular Formula

C₁₅H₂₀O₈

SMILES

C1=CC=C(C(=C1)CCC(=O)O)OC2C(C(C(C(O2)CO)O)O)O

InChI

InChI=1S/C15H20O8/c16-7-10-12(19)13(20)14(21)15(23-10)22-9-4-2-1-3-8(9)5-6-11(17)18/h1-4,10,12-16,19-21H,5-7H2,(H,17,18)

InChIKey

FXEOLMWSBWXMSF-UHFFFAOYSA-N

Compound name

3-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]propanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 328.1158 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]+	329.123076	172.1
[M+Na]+	351.105018	176.5
[M-H]-	327.108524	172.6
[M+NH4]+	346.149623	181.1
[M+K]+	367.078958	175.1
[M+H-H2O]+	311.113060	165.1
[M+HCOO]-	373.114001	183.9
[M+CH3COO]-	387.129651	198.9
[M+Na-2H]-	349.090466	171.2
[M]+	328.11525142	171.1
[M]-	328.11634858	171.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe