CID 476166

(2s,3s,4r,5r)-3-[[(2s)-2-amino-3-(4-methoxyphenyl)propanoyl]amino]-4-hydroxy-5-(6-methoxypurin-9-yl)tetrahydrofuran-2-carboxylic acid

Structural Information

Molecular Formula
C21H24N6O7
SMILES
COC1=CC=C(C=C1)C[C@@H](C(=O)N[C@H]2[C@H]([C@@H](O[C@@H]2C(=O)O)N3C=NC4=C3N=CN=C4OC)O)N
InChI
InChI=1S/C21H24N6O7/c1-32-11-5-3-10(4-6-11)7-12(22)18(29)26-13-15(28)20(34-16(13)21(30)31)27-9-25-14-17(27)23-8-24-19(14)33-2/h3-6,8-9,12-13,15-16,20,28H,7,22H2,1-2H3,(H,26,29)(H,30,31)/t12-,13-,15+,16-,20+/m0/s1
InChIKey
WSHZHODOWRHEAR-TYUCIJGHSA-N
Compound name
(2S,3S,4R,5R)-3-[[(2S)-2-amino-3-(4-methoxyphenyl)propanoyl]amino]-4-hydroxy-5-(6-methoxypurin-9-yl)oxolane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

472.17065 Da
Monoisotopic Mass

-2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 473.17793 204.8
[M+Na]+ 495.15987 209.7
[M-H]- 471.16337 210.1
[M+NH4]+ 490.20447 207.9
[M+K]+ 511.13381 208.5
[M+H-H2O]+ 455.16791 195.3
[M+HCOO]- 517.16885 218.7
[M+CH3COO]- 531.18450 237.3
[M+Na-2H]- 493.14532 202.1
[M]+ 472.17010 208.5
[M]- 472.17120 208.5
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.