Humilixanthin (C14H18N2O7)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C14H18N2O7/c17-5-1-2-9(12(18)19)15-4-3-8-6-10(13(20)21)16-11(7-8)14(22)23/h3-4,6,9,11,16-17H,1-2,5,7H2,(H,18,19)(H,20,21)(H,22,23)/b8-3-,15-4?/t9-,11+/m0/s1

InChIKey

RVPIQBBRHBAQKG-OLNLEZHNSA-N

Compound name

(2R,4E)-4-[2-[(1S)-1-carboxy-4-hydroxybutyl]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]+	327.118676	171.8
[M+Na]+	349.100618	173.9
[M-H]-	325.104124	167.5
[M+NH4]+	344.145223	180.5
[M+K]+	365.074558	171.3
[M+H-H2O]+	309.108660	164.7
[M+HCOO]-	371.109601	183.9
[M+CH3COO]-	385.125251	201.6
[M+Na-2H]-	347.086066	168.3
[M]+	326.11085142	167.6
[M]-	326.11194858	167.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

327.118676

171.8

[M+Na]+

349.100618

173.9

[M-H]-

325.104124

167.5

[M+NH4]+

344.145223

180.5

[M+K]+

365.074558

171.3

[M+H-H2O]+

309.108660

164.7

[M+HCOO]-

371.109601

183.9

[M+CH3COO]-

385.125251

201.6

[M+Na-2H]-

347.086066

168.3

[M]+

326.11085142

167.6

[M]-

326.11194858

167.6

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

Humilixanthin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe