Valine-betaxanthin (C14H18N2O6)

Structural Information

Molecular Formula

SMILES

CC(C)[C@@H](C(=O)O)N=C/C=C/1\C[C@H](NC(=C1)C(=O)O)C(=O)O

InChI

InChI=1S/C14H18N2O6/c1-7(2)11(14(21)22)15-4-3-8-5-9(12(17)18)16-10(6-8)13(19)20/h3-5,7,10-11,16H,6H2,1-2H3,(H,17,18)(H,19,20)(H,21,22)/b8-3-,15-4?/t10-,11-/m0/s1

InChIKey

OFCWWHRZBKKYLH-LNDAPYLNSA-N

Compound name

(2S,4E)-4-[2-[(1S)-1-carboxy-2-methylpropyl]iminoethylidene]-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]+	311.123776	169.0
[M+Na]+	333.105718	171.7
[M-H]-	309.109224	166.3
[M+NH4]+	328.150323	179.2
[M+K]+	349.079658	169.7
[M+H-H2O]+	293.113760	162.3
[M+HCOO]-	355.114701	181.5
[M+CH3COO]-	369.130351	202.3
[M+Na-2H]-	331.091166	164.7
[M]+	310.11595142	164.7
[M]-	310.11704858	164.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

311.123776

169.0

[M+Na]+

333.105718

171.7

[M-H]-

309.109224

166.3

[M+NH4]+

328.150323

179.2

[M+K]+

349.079658

169.7

[M+H-H2O]+

293.113760

162.3

[M+HCOO]-

355.114701

181.5

[M+CH3COO]-

369.130351

202.3

[M+Na-2H]-

331.091166

164.7

[M]+

310.11595142

164.7

[M]-

310.11704858

164.7

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

Valine-betaxanthin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe