CID 72441

4-[n-(2,4-diamino-6-pteridinylmethyl)-n-methylamino]benzoic acid

Structural Information

Molecular Formula
C15H15N7O2
SMILES
CN(CC1=CN=C2C(=N1)C(=NC(=N2)N)N)C3=CC=C(C=C3)C(=O)O
InChI
InChI=1S/C15H15N7O2/c1-22(10-4-2-8(3-5-10)14(23)24)7-9-6-18-13-11(19-9)12(16)20-15(17)21-13/h2-6H,7H2,1H3,(H,23,24)(H4,16,17,18,20,21)
InChIKey
LWCXZSDKANNOAR-UHFFFAOYSA-N
Compound name
4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

28
References

273
Patents

325.12872 Da
Monoisotopic Mass

-1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 326.13600 175.8
[M+Na]+ 348.11794 184.0
[M-H]- 324.12144 178.3
[M+NH4]+ 343.16254 184.0
[M+K]+ 364.09188 179.2
[M+H-H2O]+ 308.12598 165.0
[M+HCOO]- 370.12692 194.6
[M+CH3COO]- 384.14257 184.9
[M+Na-2H]- 346.10339 181.8
[M]+ 325.12817 174.7
[M]- 325.12927 174.7
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