CID 3067853

Aspartic acid, n-(4-(((2,4-diamino-6-pteridinyl)methyl)methylamino)-3-methoxybenzoyl)-, l-

Structural Information

Molecular Formula
C20H22N8O6
SMILES
CN(CC1=CN=C2C(=N1)C(=NC(=N2)N)N)C3=C(C=C(C=C3)C(=O)N[C@@H](CC(=O)O)C(=O)O)OC
InChI
InChI=1S/C20H22N8O6/c1-28(8-10-7-23-17-15(24-10)16(21)26-20(22)27-17)12-4-3-9(5-13(12)34-2)18(31)25-11(19(32)33)6-14(29)30/h3-5,7,11H,6,8H2,1-2H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27)/t11-/m0/s1
InChIKey
XMXRJTLFZFKCNF-NSHDSACASA-N
Compound name
(2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]-3-methoxybenzoyl]amino]butanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

470.16623 Da
Monoisotopic Mass

-2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 471.173506 205.5
[M+Na]+ 493.155448 209.3
[M-H]- 469.158954 206.9
[M+NH4]+ 488.200053 206.2
[M+K]+ 509.129388 208.0
[M+H-H2O]+ 453.163490 194.6
[M+HCOO]- 515.164431 220.3
[M+CH3COO]- 529.180081 248.3
[M+Na-2H]- 491.140896 206.9
[M]+ 470.16568142 206.4
[M]- 470.16677858 206.4
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.