CID 3052042

Butyric acid, 2-(p-(((2,4-diamino-6-pteridinyl)methyl)methylamino)benzamido)-, (+-)-

Structural Information

Molecular Formula
C19H22N8O3
SMILES
CCC(C(=O)O)NC(=O)C1=CC=C(C=C1)N(C)CC2=CN=C3C(=N2)C(=NC(=N3)N)N
InChI
InChI=1S/C19H22N8O3/c1-3-13(18(29)30)24-17(28)10-4-6-12(7-5-10)27(2)9-11-8-22-16-14(23-11)15(20)25-19(21)26-16/h4-8,13H,3,9H2,1-2H3,(H,24,28)(H,29,30)(H4,20,21,22,25,26)
InChIKey
SBZUDTXGODOKBD-UHFFFAOYSA-N
Compound name
2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

7
Patents

410.1815 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 411.188776 196.2
[M+Na]+ 433.170718 201.1
[M-H]- 409.174224 198.5
[M+NH4]+ 428.215323 200.3
[M+K]+ 449.144658 197.6
[M+H-H2O]+ 393.178760 185.0
[M+HCOO]- 455.179701 213.2
[M+CH3COO]- 469.195351 238.3
[M+Na-2H]- 431.156166 199.4
[M]+ 410.18095142 195.4
[M]- 410.18204858 195.4
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