CID 155802333

N-methylpalythine

Structural Information

Molecular Formula

C₁₁H₁₈N₂O₅

SMILES

CN=C1C[C@@](CC(=C1OC)NCC(=O)O)(CO)O

InChI

InChI=1S/C11H18N2O5/c1-12-7-3-11(17,6-14)4-8(10(7)18-2)13-5-9(15)16/h13-14,17H,3-6H2,1-2H3,(H,15,16)/t11-/m1/s1

InChIKey

SUHDWLVRBMFGPX-LLVKDONJSA-N

Compound name

2-[[(5S)-5-hydroxy-5-(hydroxymethyl)-2-methoxy-3-methyliminocyclohexen-1-yl]amino]acetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 258.12158 Da
Monoisotopic Mass: -1.3
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]+	259.128856	154.7
[M+Na]+	281.110798	160.3
[M-H]-	257.114304	155.6
[M+NH4]+	276.155403	171.7
[M+K]+	297.084738	159.0
[M+H-H2O]+	241.118840	149.5
[M+HCOO]-	303.119781	175.0
[M+CH3COO]-	317.135431	195.7
[M+Na-2H]-	279.096246	158.0
[M]+	258.12103142	153.9
[M]-	258.12212858	153.9

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.