CID 101805382

Mycosporine hydroxyglutamicol

Structural Information

Molecular Formula

C₁₃H₂₁NO₈

SMILES

COC1=C(CC(CC1=O)(CO)O)NC(CO)C(CC(=O)O)O

InChI

InChI=1S/C13H21NO8/c1-22-12-7(3-13(21,6-16)4-10(12)18)14-8(5-15)9(17)2-11(19)20/h8-9,14-17,21H,2-6H2,1H3,(H,19,20)

InChIKey

WAMMVUHUQUSYRL-UHFFFAOYSA-N

Compound name

3,5-dihydroxy-4-[[5-hydroxy-5-(hydroxymethyl)-2-methoxy-3-oxocyclohexen-1-yl]amino]pentanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 319.1267 Da
Monoisotopic Mass: -2.8
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]+	320.133976	168.4
[M+Na]+	342.115918	171.4
[M-H]-	318.119424	164.5
[M+NH4]+	337.160523	180.4
[M+K]+	358.089858	170.7
[M+H-H2O]+	302.123960	163.6
[M+HCOO]-	364.124901	180.9
[M+CH3COO]-	378.140551	199.7
[M+Na-2H]-	340.101366	167.0
[M]+	319.12615142	166.8
[M]-	319.12724858	166.8

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.