CID 672

Riboflavin ep impurity c

Structural Information

Molecular Formula

C₁₃H₁₈N₄O₆

SMILES

CC1=C(N(C2=NC(=O)NC(=O)C2=N1)CC(C(C(CO)O)O)O)C

InChI

InChI=1S/C13H18N4O6/c1-5-6(2)17(3-7(19)10(21)8(20)4-18)11-9(14-5)12(22)16-13(23)15-11/h7-8,10,18-21H,3-4H2,1-2H3,(H,16,22,23)

InChIKey

SXDXRJZUAJBNFL-UHFFFAOYSA-N

Compound name

6,7-dimethyl-8-(2,3,4,5-tetrahydroxypentyl)pteridine-2,4-dione

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 53
References: 206
Patents: 326.12262 Da
Monoisotopic Mass: -2.7
XlogP (predicted)

Profile

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]+	327.12990	173.9
[M+Na]+	349.11184	182.1
[M-H]-	325.11534	167.7
[M+NH4]+	344.15644	180.5
[M+K]+	365.08578	178.0
[M+H-H2O]+	309.11988	166.3
[M+HCOO]-	371.12082	182.5
[M+CH3COO]-	385.13647	201.6
[M+Na-2H]-	347.09729	174.2
[M]+	326.12207	174.3
[M]-	326.12317	174.3

Literature stripe

literature stripe

Patent stripe

patents stripe