Portulacaxanthin ii (C18H18N2O7)

Structural Information

Molecular Formula

SMILES

C\1C(NC(=C/C1=C/C=NC(CC2=CC=C(C=C2)O)C(=O)O)C(=O)O)C(=O)O

InChI

InChI=1S/C18H18N2O7/c21-12-3-1-10(2-4-12)7-13(16(22)23)19-6-5-11-8-14(17(24)25)20-15(9-11)18(26)27/h1-6,8,13,15,20-21H,7,9H2,(H,22,23)(H,24,25)(H,26,27)/b11-5-,19-6?

InChIKey

MBFJCQLVRQZZOV-SKBAUOOWSA-N

Compound name

(4E)-4-[2-[1-carboxy-2-(4-hydroxyphenyl)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]+	375.118676	183.0
[M+Na]+	397.100618	185.3
[M-H]-	373.104124	182.3
[M+NH4]+	392.145223	189.5
[M+K]+	413.074558	181.7
[M+H-H2O]+	357.108660	174.9
[M+HCOO]-	419.109601	195.1
[M+CH3COO]-	433.125251	211.3
[M+Na-2H]-	395.086066	179.7
[M]+	374.11085142	178.2
[M]-	374.11194858	178.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

375.118676

183.0

[M+Na]+

397.100618

185.3

[M-H]-

373.104124

182.3

[M+NH4]+

392.145223

189.5

[M+K]+

413.074558

181.7

[M+H-H2O]+

357.108660

174.9

[M+HCOO]-

419.109601

195.1

[M+CH3COO]-

433.125251

211.3

[M+Na-2H]-

395.086066

179.7

[M]+

374.11085142

178.2

[M]-

374.11194858

178.2

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

Portulacaxanthin ii

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe