CID 135398662

Dihydropteroate

Structural Information

Molecular Formula
C14H14N6O3
SMILES
C1C(=NC2=C(N1)N=C(NC2=O)N)CNC3=CC=C(C=C3)C(=O)O
InChI
InChI=1S/C14H14N6O3/c15-14-19-11-10(12(21)20-14)18-9(6-17-11)5-16-8-3-1-7(2-4-8)13(22)23/h1-4,16H,5-6H2,(H,22,23)(H4,15,17,19,20,21)
InChIKey
WBFYVDCHGVNRBH-UHFFFAOYSA-N
Compound name
4-[(2-amino-4-oxo-7,8-dihydro-3H-pteridin-6-yl)methylamino]benzoic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

174
References

1969
Patents

314.11273 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.12001 171.4
[M+Na]+ 337.10195 179.0
[M-H]- 313.10545 170.1
[M+NH4]+ 332.14655 178.4
[M+K]+ 353.07589 172.1
[M+H-H2O]+ 297.10999 161.7
[M+HCOO]- 359.11093 185.6
[M+CH3COO]- 373.12658 179.2
[M+Na-2H]- 335.08740 177.0
[M]+ 314.11218 166.2
[M]- 314.11328 166.2
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