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

17
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

literature stripe

Patent stripe

patents stripe