PubChemLite - Dopaxanthin (C18H18N2O8)

Structural Information

Molecular Formula

SMILES

C\1[C@H](NC(=C/C1=C/C=N[C@@H](CC2=CC(=C(C=C2)O)O)C(=O)O)C(=O)O)C(=O)O

InChI

InChI=1S/C18H18N2O8/c21-14-2-1-9(8-15(14)22)5-11(16(23)24)19-4-3-10-6-12(17(25)26)20-13(7-10)18(27)28/h1-4,6,8,11,13,20-22H,5,7H2,(H,23,24)(H,25,26)(H,27,28)/b10-3-,19-4?/t11-,13-/m0/s1

InChIKey

YSNPSKZBOQYUHH-JZCSJQFLSA-N

Compound name

(2S,4E)-4-[2-[(1S)-1-carboxy-2-(3,4-dihydroxyphenyl)ethyl]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]+	391.11360	185.3
[M+Na]+	413.09554	187.7
[M-H]-	389.09904	183.5
[M+NH4]+	408.14014	190.6
[M+K]+	429.06948	184.4
[M+H-H2O]+	373.10358	177.4
[M+HCOO]-	435.10452	196.0
[M+CH3COO]-	449.12017	213.4
[M+Na-2H]-	411.08099	181.0
[M]+	390.10577	180.6
[M]-	390.10687	180.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

391.11360

185.3

[M+Na]+

413.09554

187.7

[M-H]-

389.09904

183.5

[M+NH4]+

408.14014

190.6

[M+K]+

429.06948

184.4

[M+H-H2O]+

373.10358

177.4

[M+HCOO]-

435.10452

196.0

[M+CH3COO]-

449.12017

213.4

[M+Na-2H]-

411.08099

181.0

[M]+

390.10577

180.6

[M]-

390.10687

180.6

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

Dopaxanthin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe