CID 461329

27150-04-5

Structural Information

Molecular Formula
C19H22N8O5
SMILES
CN(CC1=NC2=NC(=NC(=C2N1)N)N)C3=CC=C(C=C3)C(=O)N[C@@H](CCC(=O)O)C(=O)O
InChI
InChI=1S/C19H22N8O5/c1-27(8-12-23-14-15(20)25-19(21)26-16(14)24-12)10-4-2-9(3-5-10)17(30)22-11(18(31)32)6-7-13(28)29/h2-5,11H,6-8H2,1H3,(H,22,30)(H,28,29)(H,31,32)(H5,20,21,23,24,25,26)/t11-/m0/s1
InChIKey
DWWYTSWWEMXFNT-NSHDSACASA-N
Compound name
(2S)-2-[[4-[(2,6-diamino-7H-purin-8-yl)methyl-methylamino]benzoyl]amino]pentanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

5
Patents

442.17133 Da
Monoisotopic Mass

-1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 443.17861 197.3
[M+Na]+ 465.16055 201.1
[M-H]- 441.16405 198.3
[M+NH4]+ 460.20515 200.5
[M+K]+ 481.13449 198.6
[M+H-H2O]+ 425.16859 187.4
[M+HCOO]- 487.16953 213.3
[M+CH3COO]- 501.18518 239.0
[M+Na-2H]- 463.14600 197.7
[M]+ 442.17078 196.6
[M]- 442.17188 196.6
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.