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
7
Annotation Hits

2508
References

25713
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 163.2
[M+Na]+ 300.10672 174.0
[M-H]- 276.11022 163.4
[M+NH4]+ 295.15132 176.6
[M+K]+ 316.08066 167.9
[M+H-H2O]+ 260.11476 155.7
[M+HCOO]- 322.11570 179.6
[M+CH3COO]- 336.13135 173.6
[M+Na-2H]- 298.09217 162.6
[M]+ 277.11695 160.9
[M]- 277.11805 160.9
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