CID 5487322

Tnp-351

Structural Information

Molecular Formula
C21H24N6O5
SMILES
C1=CC(=CC=C1CCCC2=CNC3=NC(=NC(=C23)N)N)C(=O)N[C@@H](CCC(=O)O)C(=O)O
InChI
InChI=1S/C21H24N6O5/c22-17-16-13(10-24-18(16)27-21(23)26-17)3-1-2-11-4-6-12(7-5-11)19(30)25-14(20(31)32)8-9-15(28)29/h4-7,10,14H,1-3,8-9H2,(H,25,30)(H,28,29)(H,31,32)(H5,22,23,24,26,27)/t14-/m0/s1
InChIKey
WLGCEMWNUHSIIS-AWEZNQCLSA-N
Compound name
(2S)-2-[[4-[3-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)propyl]benzoyl]amino]pentanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

35
Patents

440.18082 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 441.18810 201.8
[M+Na]+ 463.17004 207.9
[M+NH4]+ 458.21464 202.5
[M+K]+ 479.14398 208.7
[M-H]- 439.17354 200.9
[M+Na-2H]- 461.15549 202.6
[M]+ 440.18027 201.4
[M]- 440.18137 201.4
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

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