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]+ 411.188776 195.9
[M+Na]+ 433.170718 201.1
[M-H]- 409.174224 198.0
[M+NH4]+ 428.215323 200.1
[M+K]+ 449.144658 196.8
[M+H-H2O]+ 393.178760 184.4
[M+HCOO]- 455.179701 213.8
[M+CH3COO]- 469.195351 237.3
[M+Na-2H]- 431.156166 200.1
[M]+ 410.18095142 195.5
[M]- 410.18204858 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