CID 3069832

85345-35-3

Structural Information

Molecular Formula
C21H22N6O5
SMILES
C1=CC(=CC=C1CCC2=NC3=C(C=C2)N=C(N=C3N)N)C(=O)N[C@@H](CCC(=O)O)C(=O)O
InChI
InChI=1S/C21H22N6O5/c22-18-17-14(26-21(23)27-18)8-7-13(24-17)6-3-11-1-4-12(5-2-11)19(30)25-15(20(31)32)9-10-16(28)29/h1-2,4-5,7-8,15H,3,6,9-10H2,(H,25,30)(H,28,29)(H,31,32)(H4,22,23,26,27)/t15-/m0/s1
InChIKey
COVDXGKJVVADHM-HNNXBMFYSA-N
Compound name
(2S)-2-[[4-[2-(2,4-diaminopyrido[3,2-d]pyrimidin-6-yl)ethyl]benzoyl]amino]pentanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

438.16516 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 439.17244 200.7
[M+Na]+ 461.15438 208.5
[M+NH4]+ 456.19898 202.0
[M+K]+ 477.12832 206.7
[M-H]- 437.15788 201.0
[M+Na-2H]- 459.13983 203.0
[M]+ 438.16461 201.1
[M]- 438.16571 201.1
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.