CID 140862743

56489-75-9

Structural Information

Molecular Formula
C22H31N5O8
SMILES
CC(C)C(=O)NC1=NC2=C(C(=O)N1)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)CO)OC(=O)C(C)C)OC(=O)C(C)C
InChI
InChI=1S/C22H31N5O8/c1-9(2)17(29)25-22-24-16-13(18(30)26-22)23-8-27(16)19-15(35-21(32)11(5)6)14(12(7-28)33-19)34-20(31)10(3)4/h8-12,14-15,19,28H,7H2,1-6H3,(H2,24,25,26,29,30)/t12-,14-,15-,19-/m1/s1
InChIKey
JJRMTPVXETZPOA-QEPJRFBGSA-N
Compound name
[(2R,3R,4R,5R)-2-(hydroxymethyl)-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-4-(2-methylpropanoyloxy)oxolan-3-yl] 2-methylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

493.21725 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 494.22453 213.0
[M+Na]+ 516.20647 217.0
[M-H]- 492.20997 215.2
[M+NH4]+ 511.25107 216.3
[M+K]+ 532.18041 217.5
[M+H-H2O]+ 476.21451 205.5
[M+HCOO]- 538.21545 222.7
[M+CH3COO]- 552.23110 241.3
[M+Na-2H]- 514.19192 205.2
[M]+ 493.21670 219.3
[M]- 493.21780 219.3
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