CID 168354691

2-[[4-[(2-amino-4-oxo-6,7-dihydro-3h-pteridin-6-yl)methylamino]benzoyl]-methylamino]pentanedioic acid

Structural Information

Molecular Formula
C20H23N7O6
SMILES
CN(C(CCC(=O)O)C(=O)O)C(=O)C1=CC=C(C=C1)NCC2CN=C3C(=N2)C(=O)NC(=N3)N
InChI
InChI=1S/C20H23N7O6/c1-27(13(19(32)33)6-7-14(28)29)18(31)10-2-4-11(5-3-10)22-8-12-9-23-16-15(24-12)17(30)26-20(21)25-16/h2-5,12-13,22H,6-9H2,1H3,(H,28,29)(H,32,33)(H3,21,23,25,26,30)
InChIKey
HPVVDMSJHRUMGB-UHFFFAOYSA-N
Compound name
2-[[4-[(2-amino-4-oxo-6,7-dihydro-3H-pteridin-6-yl)methylamino]benzoyl]-methylamino]pentanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

457.171 Da
Monoisotopic Mass

-1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 458.17828 199.5
[M+Na]+ 480.16022 206.7
[M+NH4]+ 475.20482 199.3
[M+K]+ 496.13416 206.7
[M-H]- 456.16372 198.3
[M+Na-2H]- 478.14567 201.4
[M]+ 457.17045 199.2
[M]- 457.17155 199.2
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

No patent data available for this compound.