CID 135445740

63660-23-1

Structural Information

Molecular Formula
C21H23N5O6
SMILES
CC(C)C(=O)NC1=NC2=C(C(=O)N1)N=CN2[C@H]3C[C@@H]([C@H](O3)CO)OC(=O)C4=CC=CC=C4
InChI
InChI=1S/C21H23N5O6/c1-11(2)18(28)24-21-23-17-16(19(29)25-21)22-10-26(17)15-8-13(14(9-27)31-15)32-20(30)12-6-4-3-5-7-12/h3-7,10-11,13-15,27H,8-9H2,1-2H3,(H2,23,24,25,28,29)/t13-,14+,15+/m0/s1
InChIKey
LIOWMNSJEHKBBW-RRFJBIMHSA-N
Compound name
[(2R,3S,5R)-2-(hydroxymethyl)-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl] benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

441.16483 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 442.17211 200.7
[M+Na]+ 464.15405 210.1
[M+NH4]+ 459.19865 202.7
[M+K]+ 480.12799 212.2
[M-H]- 440.15755 202.2
[M+Na-2H]- 462.13950 202.8
[M]+ 441.16428 201.8
[M]- 441.16538 201.8
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

patents stripe