CID 135408877

Neopterine

Structural Information

Molecular Formula

C₉H₁₁N₅O₄

SMILES

C1=C(N=C2C(=O)NC(=NC2=N1)N)C(C(CO)O)O

InChI

InChI=1S/C9H11N5O4/c10-9-13-7-5(8(18)14-9)12-3(1-11-7)6(17)4(16)2-15/h1,4,6,15-17H,2H2,(H3,10,11,13,14,18)

InChIKey

BMQYVXCPAOLZOK-UHFFFAOYSA-N

Compound name

2-amino-6-(1,2,3-trihydroxypropyl)-3H-pteridin-4-one

Related CIDs

2D Structure

compound 2d structure

5
Annotation Hits: 3125
References: 5168
Patents: 253.0811 Da
Monoisotopic Mass: -3.5
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]+	254.08838	153.9
[M+Na]+	276.07032	163.5
[M+NH4]+	271.11492	157.0
[M+K]+	292.04426	162.2
[M-H]-	252.07382	150.6
[M+Na-2H]-	274.05577	155.6
[M]+	253.08055	153.6
[M]-	253.08165	153.6

Literature stripe

literature stripe

Patent stripe

patents stripe