CID 393099

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

Structural Information

Molecular Formula
C19H22N8O3
SMILES
CN(CC1=CN=C2C(=N1)C(=NC(=N2)N)N)C3=CC=C(C=C3)C(=O)NCCCC(=O)O
InChI
InChI=1S/C19H22N8O3/c1-27(10-12-9-23-17-15(24-12)16(20)25-19(21)26-17)13-6-4-11(5-7-13)18(30)22-8-2-3-14(28)29/h4-7,9H,2-3,8,10H2,1H3,(H,22,30)(H,28,29)(H4,20,21,23,25,26)
InChIKey
LHEGWARMFBUJMD-UHFFFAOYSA-N
Compound name
4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

18
Patents

410.1815 Da
Monoisotopic Mass

-1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 411.18878 194.3
[M+Na]+ 433.17072 203.4
[M+NH4]+ 428.21532 196.8
[M+K]+ 449.14466 200.3
[M-H]- 409.17422 196.4
[M+Na-2H]- 431.15617 198.7
[M]+ 410.18095 195.5
[M]- 410.18205 195.5
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

patents stripe