CID 476163

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

Structural Information

Molecular Formula
C22H27N7O6
SMILES
CN(C)C1=NC=NC2=C1N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)C(=O)O)NC(=O)[C@H](CC4=CC=C(C=C4)OC)N)O
InChI
InChI=1S/C22H27N7O6/c1-28(2)18-15-19(25-9-24-18)29(10-26-15)21-16(30)14(17(35-21)22(32)33)27-20(31)13(23)8-11-4-6-12(34-3)7-5-11/h4-7,9-10,13-14,16-17,21,30H,8,23H2,1-3H3,(H,27,31)(H,32,33)/t13-,14-,16+,17-,21+/m0/s1
InChIKey
FJRNMWMXMYHIOX-WVMVTJCZSA-N
Compound name
(2S,3S,4R,5R)-3-[[(2S)-2-amino-3-(4-methoxyphenyl)propanoyl]amino]-5-[6-(dimethylamino)purin-9-yl]-4-hydroxyoxolane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

485.20227 Da
Monoisotopic Mass

-2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 486.20955 210.1
[M+Na]+ 508.19149 214.1
[M-H]- 484.19499 216.7
[M+NH4]+ 503.23609 213.1
[M+K]+ 524.16543 213.5
[M+H-H2O]+ 468.19953 200.2
[M+HCOO]- 530.20047 225.1
[M+CH3COO]- 544.21612 246.1
[M+Na-2H]- 506.17694 207.1
[M]+ 485.20172 213.4
[M]- 485.20282 213.4
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

No patent data available for this compound.