CID 135434792

2-amino-9-[(3s,4r)-3,5-dihydroxy-4-methoxy-pentyl]-1h-purin-6-one

Structural Information

Molecular Formula
C11H17N5O4
SMILES
CO[C@H](CO)[C@H](CCN1C=NC2=C1N=C(NC2=O)N)O
InChI
InChI=1S/C11H17N5O4/c1-20-7(4-17)6(18)2-3-16-5-13-8-9(16)14-11(12)15-10(8)19/h5-7,17-18H,2-4H2,1H3,(H3,12,14,15,19)/t6-,7+/m0/s1
InChIKey
TWSMWQHADICCCH-NKWVEPMBSA-N
Compound name
2-amino-9-[(3S,4R)-3,5-dihydroxy-4-methoxypentyl]-1H-purin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

283.12805 Da
Monoisotopic Mass

-2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 284.13533 162.5
[M+Na]+ 306.11727 171.0
[M-H]- 282.12077 158.5
[M+NH4]+ 301.16187 173.4
[M+K]+ 322.09121 167.2
[M+H-H2O]+ 266.12531 154.3
[M+HCOO]- 328.12625 178.0
[M+CH3COO]- 342.14190 196.2
[M+Na-2H]- 304.10272 165.0
[M]+ 283.12750 163.8
[M]- 283.12860 163.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.