CID 169748

4-(n-[2,4-diamino-6-pteridinylmethyl]amino)benzoic acid sodium salt

Structural Information

Molecular Formula
C14H13N7O2
SMILES
C1=CC(=CC=C1C(=O)O)NCC2=CN=C3C(=N2)C(=NC(=N3)N)N
InChI
InChI=1S/C14H13N7O2/c15-11-10-12(21-14(16)20-11)18-6-9(19-10)5-17-8-3-1-7(2-4-8)13(22)23/h1-4,6,17H,5H2,(H,22,23)(H4,15,16,18,20,21)
InChIKey
OSYSFOFKQDNPGP-UHFFFAOYSA-N
Compound name
4-[(2,4-diaminopteridin-6-yl)methylamino]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

58
Patents

311.11307 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 312.12035 171.0
[M+Na]+ 334.10229 179.6
[M-H]- 310.10579 172.3
[M+NH4]+ 329.14689 179.1
[M+K]+ 350.07623 173.6
[M+H-H2O]+ 294.11033 160.6
[M+HCOO]- 356.11127 189.6
[M+CH3COO]- 370.12692 180.0
[M+Na-2H]- 332.08774 178.2
[M]+ 311.11252 168.4
[M]- 311.11362 168.4
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