PubChemLite - 3-methoxytyramine-betaxanthin (C18H20N2O6)

Structural Information

Molecular Formula

SMILES

COC1=C(C=CC(=C1)CCN=C/C=C/2\C[C@H](NC(=C2)C(=O)O)C(=O)O)O

InChI

InChI=1S/C18H20N2O6/c1-26-16-10-11(2-3-15(16)21)4-6-19-7-5-12-8-13(17(22)23)20-14(9-12)18(24)25/h2-3,5,7-8,10,14,20-21H,4,6,9H2,1H3,(H,22,23)(H,24,25)/b12-5-,19-7?/t14-/m0/s1

InChIKey

SBHOSQZNRDXQAX-RSCAPTSMSA-N

Compound name

(2S,4E)-4-[2-[2-(4-hydroxy-3-methoxyphenyl)ethylimino]ethylidene]-2,3-dihydro-1H-pyridine-2,6-dicarboxylic acid

Related CIDs

2D Structure

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]+	361.13942	184.1
[M+Na]+	383.12136	192.1
[M+NH4]+	378.16596	186.6
[M+K]+	399.09530	188.9
[M-H]-	359.12486	183.2
[M+Na-2H]-	381.10681	185.6
[M]+	360.13159	184.2
[M]-	360.13269	184.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

361.13942

184.1

[M+Na]+

383.12136

192.1

[M+NH4]+

378.16596

186.6

[M+K]+

399.09530

188.9

[M-H]-

359.12486

183.2

[M+Na-2H]-

381.10681

185.6

[M]+

360.13159

184.2

[M]-

360.13269

184.2

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

3-methoxytyramine-betaxanthin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe