CID 135488887

Ly341770

Structural Information

Molecular Formula
C20H21N9O4
SMILES
C1=CC(=CC=C1CCC2=CNC3=C2C(=O)NC(=N3)N)C(=O)N[C@@H](CCC4=NNN=N4)C(=O)O
InChI
InChI=1S/C20H21N9O4/c21-20-24-16-15(18(31)25-20)12(9-22-16)6-3-10-1-4-11(5-2-10)17(30)23-13(19(32)33)7-8-14-26-28-29-27-14/h1-2,4-5,9,13H,3,6-8H2,(H,23,30)(H,32,33)(H,26,27,28,29)(H4,21,22,24,25,31)/t13-/m0/s1
InChIKey
MXAFDBCLWLMXSI-ZDUSSCGKSA-N
Compound name
(2S)-2-[[4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]-4-(2H-tetrazol-5-yl)butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

451.17166 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 452.17894 197.6
[M+Na]+ 474.16088 203.4
[M-H]- 450.16438 197.2
[M+NH4]+ 469.20548 197.8
[M+K]+ 490.13482 196.2
[M+H-H2O]+ 434.16892 187.2
[M+HCOO]- 496.16986 208.8
[M+CH3COO]- 510.18551 202.6
[M+Na-2H]- 472.14633 197.8
[M]+ 451.17111 195.9
[M]- 451.17221 195.9
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.