CID 135459829

2-[(2-amino-6-oxo-1h-purin-9-yl)methoxy]ethyl (2s)-2-amino-4-methylsulfanyl-butanoate

Structural Information

Molecular Formula
C13H20N6O4S
SMILES
CSCC[C@@H](C(=O)OCCOCN1C=NC2=C1N=C(NC2=O)N)N
InChI
InChI=1S/C13H20N6O4S/c1-24-5-2-8(14)12(21)23-4-3-22-7-19-6-16-9-10(19)17-13(15)18-11(9)20/h6,8H,2-5,7,14H2,1H3,(H3,15,17,18,20)/t8-/m0/s1
InChIKey
IEGWETDJRKXJOR-QMMMGPOBSA-N
Compound name
2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethyl (2S)-2-amino-4-methylsulfanylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

356.12668 Da
Monoisotopic Mass

-1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 357.13396 177.7
[M+Na]+ 379.11590 185.7
[M-H]- 355.11940 175.7
[M+NH4]+ 374.16050 187.1
[M+K]+ 395.08984 181.3
[M+H-H2O]+ 339.12394 169.4
[M+HCOO]- 401.12488 191.2
[M+CH3COO]- 415.14053 213.4
[M+Na-2H]- 377.10135 178.1
[M]+ 356.12613 183.2
[M]- 356.12723 183.2
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.