CID 3052040

Beta-alanine, n-(p-(((2,4-diamino-6-pteridinyl)methyl)methylamino)benzoyl)-

Structural Information

Molecular Formula
C18H20N8O3
SMILES
CN(CC1=CN=C2C(=N1)C(=NC(=N2)N)N)C3=CC=C(C=C3)C(=O)NCCC(=O)O
InChI
InChI=1S/C18H20N8O3/c1-26(9-11-8-22-16-14(23-11)15(19)24-18(20)25-16)12-4-2-10(3-5-12)17(29)21-7-6-13(27)28/h2-5,8H,6-7,9H2,1H3,(H,21,29)(H,27,28)(H4,19,20,22,24,25)
InChIKey
CGXIQTPGMGHJNW-UHFFFAOYSA-N
Compound name
3-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

396.16583 Da
Monoisotopic Mass

-1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 397.17311 190.0
[M+Na]+ 419.15505 199.4
[M+NH4]+ 414.19965 192.7
[M+K]+ 435.12899 196.5
[M-H]- 395.15855 192.2
[M+Na-2H]- 417.14050 194.7
[M]+ 396.16528 191.3
[M]- 396.16638 191.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.