CID 393099

68352-96-5

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 195.9
[M+Na]+ 433.17072 201.1
[M-H]- 409.17422 198.0
[M+NH4]+ 428.21532 200.1
[M+K]+ 449.14466 196.8
[M+H-H2O]+ 393.17876 184.4
[M+HCOO]- 455.17970 213.8
[M+CH3COO]- 469.19535 237.3
[M+Na-2H]- 431.15617 200.1
[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