CID 46855

Sodium n-(p-((2,4-diamino-6-pteridylmethyl)amino)benzoyl)aspartate

Structural Information

Molecular Formula
C18H18N8O5
SMILES
C1=CC(=CC=C1C(=O)NC(CC(=O)O)C(=O)O)NCC2=CN=C3C(=N2)C(=NC(=N3)N)N
InChI
InChI=1S/C18H18N8O5/c19-14-13-15(26-18(20)25-14)22-7-10(23-13)6-21-9-3-1-8(2-4-9)16(29)24-11(17(30)31)5-12(27)28/h1-4,7,11,21H,5-6H2,(H,24,29)(H,27,28)(H,30,31)(H4,19,20,22,25,26)
InChIKey
ODLOSKQDGGOAJH-UHFFFAOYSA-N
Compound name
2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]butanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

426.14 Da
Monoisotopic Mass

-2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 427.14728 192.8
[M+Na]+ 449.12922 199.7
[M+NH4]+ 444.17382 193.2
[M+K]+ 465.10316 199.5
[M-H]- 425.13272 192.6
[M+Na-2H]- 447.11467 195.2
[M]+ 426.13945 192.7
[M]- 426.14055 192.7
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.