CID 3067851

Glutamic acid, n-(4-(((2,4-diamino-6-pteridinyl)methyl)methylamino)-2-methoxybenzoyl)-, l-

Structural Information

Molecular Formula
C21H24N8O6
SMILES
CN(CC1=CN=C2C(=N1)C(=NC(=N2)N)N)C3=CC(=C(C=C3)C(=O)N[C@@H](CCC(=O)O)C(=O)O)OC
InChI
InChI=1S/C21H24N8O6/c1-29(9-10-8-24-18-16(25-10)17(22)27-21(23)28-18)11-3-4-12(14(7-11)35-2)19(32)26-13(20(33)34)5-6-15(30)31/h3-4,7-8,13H,5-6,9H2,1-2H3,(H,26,32)(H,30,31)(H,33,34)(H4,22,23,24,27,28)/t13-/m0/s1
InChIKey
ODMPDCRSDDHRHW-ZDUSSCGKSA-N
Compound name
(2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]-2-methoxybenzoyl]amino]pentanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

484.1819 Da
Monoisotopic Mass

-1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 485.18918 209.5
[M+Na]+ 507.17112 212.8
[M-H]- 483.17462 210.7
[M+NH4]+ 502.21572 209.6
[M+K]+ 523.14506 211.4
[M+H-H2O]+ 467.17916 198.4
[M+HCOO]- 529.18010 224.0
[M+CH3COO]- 543.19575 251.1
[M+Na-2H]- 505.15657 210.4
[M]+ 484.18135 210.7
[M]- 484.18245 210.7
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.