CID 476151

(2s,3s,4r,5r)-3-[[(2s)-2-amino-3-(1h-imidazol-4-yl)propanoyl]amino]-5-(6-aminopurin-9-yl)-4-hydroxy-tetrahydrofuran-2-carboxylic acid

Structural Information

Molecular Formula
C16H19N9O5
SMILES
C1=C(NC=N1)C[C@@H](C(=O)N[C@H]2[C@H]([C@@H](O[C@@H]2C(=O)O)N3C=NC4=C(N=CN=C43)N)O)N
InChI
InChI=1S/C16H19N9O5/c17-7(1-6-2-19-3-20-6)14(27)24-8-10(26)15(30-11(8)16(28)29)25-5-23-9-12(18)21-4-22-13(9)25/h2-5,7-8,10-11,15,26H,1,17H2,(H,19,20)(H,24,27)(H,28,29)(H2,18,21,22)/t7-,8-,10+,11-,15+/m0/s1
InChIKey
SEBCMLPFOGDWFA-YIGOKEISSA-N
Compound name
(2S,3S,4R,5R)-3-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(6-aminopurin-9-yl)-4-hydroxyoxolane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

417.1509 Da
Monoisotopic Mass

-4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 418.15818 187.2
[M+Na]+ 440.14012 192.4
[M-H]- 416.14362 190.3
[M+NH4]+ 435.18472 190.9
[M+K]+ 456.11406 190.3
[M+H-H2O]+ 400.14816 178.4
[M+HCOO]- 462.14910 200.2
[M+CH3COO]- 476.16475 193.9
[M+Na-2H]- 438.12557 184.3
[M]+ 417.15035 185.3
[M]- 417.15145 185.3
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.