CID 135991838

5-formyltetrahydropteroic acid

Structural Information

Molecular Formula
C15H16N6O4
SMILES
C1C(N(C2=C(N1)N=C(NC2=O)N)C=O)CNC3=CC=C(C=C3)C(=O)O
InChI
InChI=1S/C15H16N6O4/c16-15-19-12-11(13(23)20-15)21(7-22)10(6-18-12)5-17-9-3-1-8(2-4-9)14(24)25/h1-4,7,10,17H,5-6H2,(H,24,25)(H4,16,18,19,20,23)
InChIKey
CQQLECJFFZOOBZ-UHFFFAOYSA-N
Compound name
4-[(2-amino-5-formyl-4-oxo-3,6,7,8-tetrahydropteridin-6-yl)methylamino]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

6
Patents

344.1233 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 345.13058 178.0
[M+Na]+ 367.11252 188.0
[M+NH4]+ 362.15712 180.6
[M+K]+ 383.08646 184.8
[M-H]- 343.11602 177.7
[M+Na-2H]- 365.09797 180.6
[M]+ 344.12275 178.6
[M]- 344.12385 178.6
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