CID 476099

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

Structural Information

Molecular Formula
C20H23N7O6
SMILES
COC(C1=CC=CC=C1)C(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/C20H23N7O6/c1-32-14(9-5-3-2-4-6-9)10(21)18(29)26-11-13(28)19(33-15(11)20(30)31)27-8-25-12-16(22)23-7-24-17(12)27/h2-8,10-11,13-15,19,28H,21H2,1H3,(H,26,29)(H,30,31)(H2,22,23,24)/t10?,11-,13+,14?,15-,19+/m0/s1
InChIKey
VVIFYKFMQDPELI-GIZCGHCKSA-N
Compound name
(2S,3S,4R,5R)-3-[(2-amino-3-methoxy-3-phenylpropanoyl)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

457.171 Da
Monoisotopic Mass

-3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 458.17828 199.6
[M+Na]+ 480.16022 203.3
[M-H]- 456.16372 204.6
[M+NH4]+ 475.20482 202.7
[M+K]+ 496.13416 202.2
[M+H-H2O]+ 440.16826 190.1
[M+HCOO]- 502.16920 213.4
[M+CH3COO]- 516.18485 237.1
[M+Na-2H]- 478.14567 197.2
[M]+ 457.17045 199.4
[M]- 457.17155 199.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.