CID 3067848

Aspartic acid, n-(p-(((2,4-diamino-7-pteridinyl)methyl)methylamino)benzoyl)-

Structural Information

Molecular Formula
C19H20N8O5
SMILES
CN(CC1=CN=C2C(=NC(=NC2=N1)N)N)C3=CC=C(C=C3)C(=O)N[C@@H](CC(=O)O)C(=O)O
InChI
InChI=1S/C19H20N8O5/c1-27(8-10-7-22-14-15(20)25-19(21)26-16(14)23-10)11-4-2-9(3-5-11)17(30)24-12(18(31)32)6-13(28)29/h2-5,7,12H,6,8H2,1H3,(H,24,30)(H,28,29)(H,31,32)(H4,20,21,23,25,26)/t12-/m0/s1
InChIKey
BLZFTEZQXFGKKA-LBPRGKRZSA-N
Compound name
(2S)-2-[[4-[(2,4-diaminopteridin-7-yl)methyl-methylamino]benzoyl]amino]butanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

440.15567 Da
Monoisotopic Mass

-2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 441.16295 196.0
[M+Na]+ 463.14489 202.9
[M+NH4]+ 458.18949 196.6
[M+K]+ 479.11883 203.0
[M-H]- 439.14839 196.2
[M+Na-2H]- 461.13034 198.6
[M]+ 440.15512 196.1
[M]- 440.15622 196.1
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.