CID 1021

Porphobilinogen

Structural Information

Molecular Formula

C₁₀H₁₄N₂O₄

SMILES

C1=C(C(=C(N1)CN)CC(=O)O)CCC(=O)O

InChI

InChI=1S/C10H14N2O4/c11-4-8-7(3-10(15)16)6(5-12-8)1-2-9(13)14/h5,12H,1-4,11H2,(H,13,14)(H,15,16)

InChIKey

QSHWIQZFGQKFMA-UHFFFAOYSA-N

Compound name

3-[5-(aminomethyl)-4-(carboxymethyl)-1H-pyrrol-3-yl]propanoic acid

Related CIDs

2D Structure

compound 2d structure

9
Annotation Hits: 1334
References: 2810
Patents: 226.09535 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]+	227.102626	150.3
[M+Na]+	249.084568	156.4
[M-H]-	225.088074	148.3
[M+NH4]+	244.129173	166.1
[M+K]+	265.058508	153.3
[M+H-H2O]+	209.092610	144.0
[M+HCOO]-	271.093551	169.0
[M+CH3COO]-	285.109201	184.8
[M+Na-2H]-	247.070016	149.7
[M]+	226.09480142	148.1
[M]-	226.09589858	148.1

Literature stripe

literature stripe

Patent stripe

patents stripe