CID 135564817

1346617-39-7

Structural Information

Molecular Formula
C14H22N6O4
SMILES
CC(C)[C@@H](C(=O)OCCOCN1C=NC2=C1N=C(NC2=O)N)NC
InChI
InChI=1S/C14H22N6O4/c1-8(2)9(16-3)13(22)24-5-4-23-7-20-6-17-10-11(20)18-14(15)19-12(10)21/h6,8-9,16H,4-5,7H2,1-3H3,(H3,15,18,19,21)/t9-/m0/s1
InChIKey
LAVQFSIULWJNGD-VIFPVBQESA-N
Compound name
2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethyl (2S)-3-methyl-2-(methylamino)butanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

338.17026 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 339.17754 177.2
[M+Na]+ 361.15948 184.4
[M-H]- 337.16298 175.8
[M+NH4]+ 356.20408 186.9
[M+K]+ 377.13342 181.7
[M+H-H2O]+ 321.16752 168.0
[M+HCOO]- 383.16846 195.1
[M+CH3COO]- 397.18411 214.2
[M+Na-2H]- 359.14493 179.0
[M]+ 338.16971 181.2
[M]- 338.17081 181.2
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

patents stripe