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

1332
References

2890
Patents

226.09535 Da
Monoisotopic Mass

-3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 227.10263 150.3
[M+Na]+ 249.08457 156.4
[M-H]- 225.08807 148.3
[M+NH4]+ 244.12917 166.1
[M+K]+ 265.05851 153.3
[M+H-H2O]+ 209.09261 144.0
[M+HCOO]- 271.09355 169.0
[M+CH3COO]- 285.10920 184.8
[M+Na-2H]- 247.07002 149.7
[M]+ 226.09480 148.1
[M]- 226.09590 148.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe