CID 475762

Diethyl (2s)-2-[[4-(2-amino-4-oxo-3h-furo[2,3-d]pyrimidin-5-yl)benzoyl]amino]pentanedioate

Structural Information

Molecular Formula
C22H24N4O7
SMILES
CCOC(=O)CC[C@@H](C(=O)OCC)NC(=O)C1=CC=C(C=C1)C2=COC3=C2C(=O)NC(=N3)N
InChI
InChI=1S/C22H24N4O7/c1-3-31-16(27)10-9-15(21(30)32-4-2)24-18(28)13-7-5-12(6-8-13)14-11-33-20-17(14)19(29)25-22(23)26-20/h5-8,11,15H,3-4,9-10H2,1-2H3,(H,24,28)(H3,23,25,26,29)/t15-/m0/s1
InChIKey
AFPNDEQXRYEJQM-HNNXBMFYSA-N
Compound name
diethyl (2S)-2-[[4-(2-amino-4-oxo-3H-furo[2,3-d]pyrimidin-5-yl)benzoyl]amino]pentanedioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

456.1645 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 457.17178 206.8
[M+Na]+ 479.15372 211.8
[M-H]- 455.15722 211.4
[M+NH4]+ 474.19832 212.0
[M+K]+ 495.12766 210.3
[M+H-H2O]+ 439.16176 196.8
[M+HCOO]- 501.16270 224.5
[M+CH3COO]- 515.17835 235.3
[M+Na-2H]- 477.13917 205.9
[M]+ 456.16395 212.8
[M]- 456.16505 212.8
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.