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]+ 441.162946 198.2
[M+Na]+ 463.144888 201.9
[M-H]- 439.148394 199.4
[M+NH4]+ 458.189493 199.9
[M+K]+ 479.118828 199.7
[M+H-H2O]+ 423.152930 187.3
[M+HCOO]- 485.153871 213.2
[M+CH3COO]- 499.169521 241.6
[M+Na-2H]- 461.130336 200.5
[M]+ 440.15512142 197.0
[M]- 440.15621858 197.0
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.