CID 101450154

Mycosporine-alanine

Structural Information

Molecular Formula

C₁₁H₁₇NO₆

SMILES

CC(C(=O)O)NC1=C(C(=O)CC(C1)(CO)O)OC

InChI

InChI=1S/C11H17NO6/c1-6(10(15)16)12-7-3-11(17,5-13)4-8(14)9(7)18-2/h6,12-13,17H,3-5H2,1-2H3,(H,15,16)

InChIKey

OXYVYRPLIHACJY-UHFFFAOYSA-N

Compound name

2-[[5-hydroxy-5-(hydroxymethyl)-2-methoxy-3-oxocyclohexen-1-yl]amino]propanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 259.1056 Da
Monoisotopic Mass: -1.1
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]+	260.112876	154.3
[M+Na]+	282.094818	159.8
[M-H]-	258.098324	153.8
[M+NH4]+	277.139423	170.7
[M+K]+	298.068758	159.0
[M+H-H2O]+	242.102860	149.8
[M+HCOO]-	304.103801	171.3
[M+CH3COO]-	318.119451	192.0
[M+Na-2H]-	280.080266	155.7
[M]+	259.10505142	153.3
[M]-	259.10614858	153.3

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.