CID 135459825

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

Structural Information

Molecular Formula
C12H18N6O4
SMILES
CC[C@@H](C(=O)OCCOCN1C=NC2=C1N=C(NC2=O)N)N
InChI
InChI=1S/C12H18N6O4/c1-2-7(13)11(20)22-4-3-21-6-18-5-15-8-9(18)16-12(14)17-10(8)19/h5,7H,2-4,6,13H2,1H3,(H3,14,16,17,19)/t7-/m0/s1
InChIKey
DDCNILQLGLQAPK-ZETCQYMHSA-N
Compound name
2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethyl (2S)-2-aminobutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

310.13895 Da
Monoisotopic Mass

-1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.14623 168.3
[M+Na]+ 333.12817 176.6
[M-H]- 309.13167 166.5
[M+NH4]+ 328.17277 178.9
[M+K]+ 349.10211 173.4
[M+H-H2O]+ 293.13621 159.2
[M+HCOO]- 355.13715 187.1
[M+CH3COO]- 369.15280 207.0
[M+Na-2H]- 331.11362 171.1
[M]+ 310.13840 171.1
[M]- 310.13950 171.1
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.