CID 135459827

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

Structural Information

Molecular Formula
C14H23N7O4
SMILES
C1=NC2=C(N1COCCOC(=O)C(CCCCN)N)N=C(NC2=O)N
InChI
InChI=1S/C14H23N7O4/c15-4-2-1-3-9(16)13(23)25-6-5-24-8-21-7-18-10-11(21)19-14(17)20-12(10)22/h7,9H,1-6,8,15-16H2,(H3,17,19,20,22)
InChIKey
JPDJJIYQBOJQOY-UHFFFAOYSA-N
Compound name
2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethyl 2,6-diaminohexanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

353.18115 Da
Monoisotopic Mass

-2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 354.18843 178.2
[M+Na]+ 376.17037 184.6
[M-H]- 352.17387 175.7
[M+NH4]+ 371.21497 186.4
[M+K]+ 392.14431 181.0
[M+H-H2O]+ 336.17841 168.4
[M+HCOO]- 398.17935 196.8
[M+CH3COO]- 412.19500 217.9
[M+Na-2H]- 374.15582 180.0
[M]+ 353.18060 180.0
[M]- 353.18170 180.0
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.