CID 135488889

2-{4-[2-(2-amino-4-oxo-4,7-dihydro-3h-pyrrolo[2,3-d]pyrimidin-5-yl)-ethyl]-benzoylamino}-3-methyl-butyric acid

Structural Information

Molecular Formula
C20H23N5O4
SMILES
CC(C)[C@@H](C(=O)O)NC(=O)C1=CC=C(C=C1)CCC2=CNC3=C2C(=O)NC(=N3)N
InChI
InChI=1S/C20H23N5O4/c1-10(2)15(19(28)29)23-17(26)12-6-3-11(4-7-12)5-8-13-9-22-16-14(13)18(27)25-20(21)24-16/h3-4,6-7,9-10,15H,5,8H2,1-2H3,(H,23,26)(H,28,29)(H4,21,22,24,25,27)/t15-/m0/s1
InChIKey
MYENGRJSPURSQB-HNNXBMFYSA-N
Compound name
(2S)-2-[[4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]-3-methylbutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

397.17502 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 398.18230 193.1
[M+Na]+ 420.16424 198.6
[M-H]- 396.16774 193.7
[M+NH4]+ 415.20884 199.8
[M+K]+ 436.13818 193.2
[M+H-H2O]+ 380.17228 184.1
[M+HCOO]- 442.17322 207.7
[M+CH3COO]- 456.18887 222.8
[M+Na-2H]- 418.14969 191.7
[M]+ 397.17447 191.8
[M]- 397.17557 191.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.