CID 135431817

Lagociclovir

Structural Information

Molecular Formula
C10H12FN5O3
SMILES
C1[C@@H]([C@H](O[C@H]1N2C=NC3=C2N=C(NC3=O)N)CO)F
InChI
InChI=1S/C10H12FN5O3/c11-4-1-6(19-5(4)2-17)16-3-13-7-8(16)14-10(12)15-9(7)18/h3-6,17H,1-2H2,(H3,12,14,15,18)/t4-,5+,6+/m0/s1
InChIKey
RTJUXLYUUDBAJN-KVQBGUIXSA-N
Compound name
2-amino-9-[(2R,4S,5R)-4-fluoro-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

13
References

2579
Patents

269.0924 Da
Monoisotopic Mass

-0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 270.09968 156.4
[M+Na]+ 292.08162 167.7
[M-H]- 268.08512 157.1
[M+NH4]+ 287.12622 169.4
[M+K]+ 308.05556 163.6
[M+H-H2O]+ 252.08966 147.8
[M+HCOO]- 314.09060 172.9
[M+CH3COO]- 328.10625 167.6
[M+Na-2H]- 290.06707 157.8
[M]+ 269.09185 155.2
[M]- 269.09295 155.2
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