CID 135413519

Lobucavir

Structural Information

Molecular Formula
C11H15N5O3
SMILES
C1[C@@H]([C@H]([C@@H]1N2C=NC3=C2N=C(NC3=O)N)CO)CO
InChI
InChI=1S/C11H15N5O3/c12-11-14-9-8(10(19)15-11)13-4-16(9)7-1-5(2-17)6(7)3-18/h4-7,17-18H,1-3H2,(H3,12,14,15,19)/t5-,6-,7-/m1/s1
InChIKey
GWFOVSGRNGAGDL-FSDSQADBSA-N
Compound name
2-amino-9-[(1R,2R,3S)-2,3-bis(hydroxymethyl)cyclobutyl]-1H-purin-6-one
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

56
References

7113
Patents

265.1175 Da
Monoisotopic Mass

-1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 266.12478 162.6
[M+Na]+ 288.10672 171.2
[M-H]- 264.11022 161.8
[M+NH4]+ 283.15132 168.2
[M+K]+ 304.08066 169.0
[M+H-H2O]+ 248.11476 148.7
[M+HCOO]- 310.11570 177.6
[M+CH3COO]- 324.13135 196.1
[M+Na-2H]- 286.09217 164.3
[M]+ 265.11695 170.0
[M]- 265.11805 170.0
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

patents stripe