CID 56637813

Emtricitabine carboxylic acid

Structural Information

Molecular Formula
C8H8FN3O4S
SMILES
C1[C@H](O[C@H](S1)C(=O)O)N2C=C(C(=NC2=O)N)F
InChI
InChI=1S/C8H8FN3O4S/c9-3-1-12(8(15)11-5(3)10)4-2-17-7(16-4)6(13)14/h1,4,7H,2H2,(H,13,14)(H2,10,11,15)/t4-,7+/m0/s1
InChIKey
GQHACZWRCOKKIZ-MHTLYPKNSA-N
Compound name
(2R,5S)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-1,3-oxathiolane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

19
Patents

261.02194 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 262.02922 151.5
[M+Na]+ 284.01116 161.1
[M-H]- 260.01466 154.3
[M+NH4]+ 279.05576 165.6
[M+K]+ 299.98510 158.6
[M+H-H2O]+ 244.01920 143.9
[M+HCOO]- 306.02014 165.3
[M+CH3COO]- 320.03579 191.1
[M+Na-2H]- 281.99661 150.7
[M]+ 261.02139 151.1
[M]- 261.02249 151.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.