CID 135398508

Entecavir

Structural Information

Molecular Formula
C12H15N5O3
SMILES
C=C1[C@H](C[C@@H]([C@H]1CO)O)N2C=NC3=C2N=C(NC3=O)N
InChI
InChI=1S/C12H15N5O3/c1-5-6(3-18)8(19)2-7(5)17-4-14-9-10(17)15-12(13)16-11(9)20/h4,6-8,18-19H,1-3H2,(H3,13,15,16,20)/t6-,7-,8-/m0/s1
InChIKey
QDGZDCVAUDNJFG-FXQIFTODSA-N
Compound name
2-amino-9-[(1S,3R,4S)-4-hydroxy-3-(hydroxymethyl)-2-methylidenecyclopentyl]-1H-purin-6-one
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

2495
References

24513
Patents

277.1175 Da
Monoisotopic Mass

-1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 278.12478 162.7
[M+Na]+ 300.10672 172.6
[M+NH4]+ 295.15132 166.8
[M+K]+ 316.08066 173.3
[M-H]- 276.11022 161.6
[M+Na-2H]- 298.09217 164.2
[M]+ 277.11695 163.2
[M]- 277.11805 163.2
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