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 191.8
[M+Na]+ 419.15505 197.5
[M-H]- 395.15855 194.1
[M+NH4]+ 414.19965 196.6
[M+K]+ 435.12899 193.4
[M+H-H2O]+ 379.16309 180.5
[M+HCOO]- 441.16403 210.1
[M+CH3COO]- 455.17968 234.4
[M+Na-2H]- 417.14050 196.5
[M]+ 396.16528 191.2
[M]- 396.16638 191.2
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.